1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid

C41H44N4O10S4 — CID 161234397

IUPAC1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H22N2O6S2.C20H22N2O4S2/c1-15-9-11-22(12-10-15)30(26,27)18-7-8-19-16(13-18)14-20(21(24)25)23(19)31(28,29)17-5-3-2-4-6-17;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3,(H,24,25);2-8,11,14-16H,9-10,12-13H2,1H3
InChIKeyUZEHLUIGLZTMPI-UHFFFAOYSA-N
MW881.09 g/mol
LogP6.30
Rot. Bonds9

About 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid

1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid (PubChem CID 161234397) has the molecular formula C41H44N4O10S4 and a molecular weight of 881.09 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid
PubChem CID161234397
Molecular FormulaC41H44N4O10S4
Molecular Weight881.09 g/mol
Exact Mass880.19
IUPAC Name1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H22N2O6S2.C20H22N2O4S2/c1-15-9-11-22(12-10-15)30(26,27)18-7-8-19-16(13-18)14-20(21(24)25)23(19)31(28,29)17-5-3-2-4-6-17;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3,(H,24,25);2-8,11,14-16H,9-10,12-13H2,1H3
InChIKeyUZEHLUIGLZTMPI-UHFFFAOYSA-N
XLogP6.30
TPSA190.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride
CID 157257186
1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
CID 124563441
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
1-(benzenesulfonyl)-N,N-dimethylindol-5-amine
CID 162661549
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
4-(1-methylindol-5-yl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 50744365
2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20918936
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid (CID 161234397) is 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid?
The InChIKey is UZEHLUIGLZTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2.C20H22N2O4S2/c1-15-9-11-22(12-10-15)30(26,27)18-7-8-19-16(13-18)14-20(21(24)25)23(19)31(28,29)17-5-3-2-4-6-17;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3,(H,24,25);2-8,11,14-16H,9-10,12-13H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid?
1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid has a molecular weight of 881.09 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 161234397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).