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

C23H25N5O4S2 — CID 164863649

IUPAC4-(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
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C23H25N5O4S2/c1-16-4-9-21(23-22(16)17(13-24)14-25-23)26-33(29,30)19-5-7-20(8-6-19)34(31,32)28-12-11-27-10-2-3-18(27)15-28/h4-9,14,18,25-26H,2-3,10-12,15H2,1H3
InChIKeyVJRBFDVQQUAUFO-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.62
Rot. Bonds5

About 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

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 (PubChem CID 164863649) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164863649
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name4-(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
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C23H25N5O4S2/c1-16-4-9-21(23-22(16)17(13-24)14-25-23)26-33(29,30)19-5-7-20(8-6-19)34(31,32)28-12-11-27-10-2-3-18(27)15-28/h4-9,14,18,25-26H,2-3,10-12,15H2,1H3
InChIKeyVJRBFDVQQUAUFO-UHFFFAOYSA-N
XLogP2.62
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1-methylpiperidin-3-yl)-1,3-thiazole-5-sulfonamide
CID 172572416
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
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
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of 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?
The InChIKey is VJRBFDVQQUAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-16-4-9-21(23-22(16)17(13-24)14-25-23)26-33(29,30)19-5-7-20(8-6-19)34(31,32)28-12-11-27-10-2-3-18(27)15-28/h4-9,14,18,25-26H,2-3,10-12,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 499.62 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164863649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).