4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride

C76H91Cl3N14O12S3 — CID 161113461

IUPAC4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C25H30N4O5S.C18H20N4O2S.C17H23N3O2.C8H8ClNO3S.C8H8N2.2ClH/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-17(2,3)22-16(21)20-10-8-19(9-11-20)14-4-5-15-13(12-14)6-7-18-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;;/h5-12,17H,13-16H2,1-4H3,(H,26,30);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,18H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;2*1H
InChIKeyKJIDEPCZAHUCAI-UHFFFAOYSA-N
MW1595.21 g/mol
LogP13.16
Rot. Bonds10

About 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride

4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride (PubChem CID 161113461) has the molecular formula C76H91Cl3N14O12S3 and a molecular weight of 1595.21 g/mol. Its IUPAC name is 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride.

Molecular Properties

Compound Name4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
PubChem CID161113461
Molecular FormulaC76H91Cl3N14O12S3
Molecular Weight1595.21 g/mol
Exact Mass1592.52
IUPAC Name4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C25H30N4O5S.C18H20N4O2S.C17H23N3O2.C8H8ClNO3S.C8H8N2.2ClH/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-17(2,3)22-16(21)20-10-8-19(9-11-20)14-4-5-15-13(12-14)6-7-18-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;;/h5-12,17H,13-16H2,1-4H3,(H,26,30);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,18H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;2*1H
InChIKeyKJIDEPCZAHUCAI-UHFFFAOYSA-N
XLogP13.16
TPSA334.93 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.21
LogP ≤ 513.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 168940498
Tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate
CID 21027345
(R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-((6-methylpyridin-2-yl)methyl)-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide tert-butyl (R)-6-fluoro-3-(3-methyl-1,1-dioxido-2-(pyridin-2-ylmethyl)-2,3-dihydrobenzo-[d]isothiazol-5-yl)-1H-indole-1-carboxylate
CID 131749963
3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
CID 157060387
3-[(3R,4R)-1-(benzenesulfonyl)-4-(1H-indol-3-yl)pyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;methane
CID 157501396
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;ethane;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 157573404
benzenesulfonyl fluoride;2-(benzenesulfonyl)-1-methyl-4-piperazin-1-ylindole;tert-butyl 4-[2-(benzenesulfonyl)-1-methylindol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate;tert-butyl 4-(1-methylindol-4-yl)piperazine-1-carboxylate
CID 157789595
1-(benzenesulfonyl)-N-(2-fluoro-4-methylphenyl)-3-(methylaminomethyl)indol-6-amine;tert-butyl N-[[1-(benzenesulfonyl)-6-(2-fluoro-4-methylanilino)indol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-(2-fluoro-4-methylanilino)-1H-indol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[6-(2-fluoro-4-methylanilino)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]-N-methylcarbamate
CID 157884160
benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 158193543
1-(Benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride
CID 158274772
tert-butyl 6-fluoro-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;methane;hydrochloride
CID 158660171
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole;1-(benzenesulfonyl)-4-piperazin-1-ylindole;4-(4-methylpiperazin-1-yl)-1H-indole;4-piperazin-1-yl-1H-indole;hydrochloride
CID 158773689

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The IUPAC name of 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride (CID 161113461) is 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride.
What is the SMILES notation for 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The canonical SMILES for 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride is CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The InChIKey is KJIDEPCZAHUCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S.C18H20N4O2S.C17H23N3O2.C8H8ClNO3S.C8H8N2.2ClH/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-17(2,3)22-16(21)20-10-8-19(9-11-20)14-4-5-15-13(12-14)6-7-18-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;;/h5-12,17H,13-16H2,1-4H3,(H,26,30);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,18H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;2*1H.
What are the key properties of 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride has a molecular weight of 1595.21 g/mol, XLogP of 13.16, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride is sourced from PubChem (CID 161113461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).