[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium

C20H18Cl2FN4O5S2+ — CID 164863558

IUPAC[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium
SMILESO=C1CCC(C=[NH+]S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CN1
InChIInChI=1S/C20H17Cl2FN4O5S2/c21-13-3-4-16(20-19(13)14(22)10-25-20)27-34(31,32)17-5-2-12(7-15(17)23)33(29,30)26-9-11-1-6-18(28)24-8-11/h2-5,7,9-11,25,27H,1,6,8H2,(H,24,28)/p+1
InChIKeyNGSOTRPWIVESCL-UHFFFAOYSA-O
MW548.43 g/mol
LogP1.78
Rot. Bonds6

About [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium

[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium (PubChem CID 164863558) has the molecular formula C20H18Cl2FN4O5S2+ and a molecular weight of 548.43 g/mol. Its IUPAC name is [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium.

Molecular Properties

Compound Name[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium
PubChem CID164863558
Molecular FormulaC20H18Cl2FN4O5S2+
Molecular Weight548.43 g/mol
Exact Mass547.01
IUPAC Name[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium
SMILESO=C1CCC(C=[NH+]S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CN1
InChIInChI=1S/C20H17Cl2FN4O5S2/c21-13-3-4-16(20-19(13)14(22)10-25-20)27-34(31,32)17-5-2-12(7-15(17)23)33(29,30)26-9-11-1-6-18(28)24-8-11/h2-5,7,9-11,25,27H,1,6,8H2,(H,24,28)/p+1
InChIKeyNGSOTRPWIVESCL-UHFFFAOYSA-O
XLogP1.78
TPSA139.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Indisulam
CID 216468
4-Amino-n-(3,4-dichloro-1h-indol-7-yl)benzenesulfonamide
CID 12043151
4-Chloro-N-(4-chloro-1H-indol-7-yl)benzenesulfonamide
CID 44273585
N-(3,4-dichloro-1H-indol-7-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 175664445
1-(4-((4-chlorophenyl)sulfonyl)piperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 2710662
2-[3-(benzylsulfonylamino)-2-chloro-6-fluorophenyl]-N-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)acetamide
CID 10163243
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[cyclohexyl(pyridin-2-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 17951190
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-fluorobenzenesulfonamide
CID 21362681
N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
CID 135187022
N-(4-chloro-2-fluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
CID 142393388
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
CID 164863435
1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863443

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium?
The IUPAC name of [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium (CID 164863558) is [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium.
What is the SMILES notation for [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium?
The canonical SMILES for [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium is O=C1CCC(C=[NH+]S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CN1.
What is the InChIKey of [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium?
The InChIKey is NGSOTRPWIVESCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17Cl2FN4O5S2/c21-13-3-4-16(20-19(13)14(22)10-25-20)27-34(31,32)17-5-2-12(7-15(17)23)33(29,30)26-9-11-1-6-18(28)24-8-11/h2-5,7,9-11,25,27H,1,6,8H2,(H,24,28)/p+1.
What are the key properties of [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium?
[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium has a molecular weight of 548.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenyl]sulfonyl-[(6-oxopiperidin-3-yl)methylidene]azanium is sourced from PubChem (CID 164863558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).