N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide

C20H19N5O5S2 — CID 164863806

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C20H19N5O5S2/c1-13-2-7-17(20-19(13)14(10-21)11-23-20)24-31(27,28)15-3-5-16(6-4-15)32(29,30)25-9-8-22-18(26)12-25/h2-7,11,23-24H,8-9,12H2,1H3,(H,22,26)
InChIKeyBDLNBWLJFVWFLG-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.27
Rot. Bonds5

About N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide (PubChem CID 164863806) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
PubChem CID164863806
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C20H19N5O5S2/c1-13-2-7-17(20-19(13)14(10-21)11-23-20)24-31(27,28)15-3-5-16(6-4-15)32(29,30)25-9-8-22-18(26)12-25/h2-7,11,23-24H,8-9,12H2,1H3,(H,22,26)
InChIKeyBDLNBWLJFVWFLG-UHFFFAOYSA-N
XLogP1.27
TPSA152.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 164863649
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-morpholin-4-ylbenzenesulfonamide
CID 177228503
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
methyl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 155116653
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 166148415
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-methyl-1,2-thiazole-5-sulfonamide
CID 171055436

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide (CID 164863806) is N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide?
The InChIKey is BDLNBWLJFVWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-13-2-7-17(20-19(13)14(10-21)11-23-20)24-31(27,28)15-3-5-16(6-4-15)32(29,30)25-9-8-22-18(26)12-25/h2-7,11,23-24H,8-9,12H2,1H3,(H,22,26).
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide has a molecular weight of 473.54 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 164863806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).