3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide

C17H18ClN5O3S — CID 155193590

IUPAC3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cn(C(C)(C)CO)nc2Cl)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H18ClN5O3S/c1-10-4-5-12(15-14(10)11(6-19)7-20-15)22-27(25,26)13-8-23(21-16(13)18)17(2,3)9-24/h4-5,7-8,20,22,24H,9H2,1-3H3
InChIKeyASBZVVNOXIFMQS-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.73
Rot. Bonds5

About 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide

3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide (PubChem CID 155193590) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide
PubChem CID155193590
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cn(C(C)(C)CO)nc2Cl)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H18ClN5O3S/c1-10-4-5-12(15-14(10)11(6-19)7-20-15)22-27(25,26)13-8-23(21-16(13)18)17(2,3)9-24/h4-5,7-8,20,22,24H,9H2,1-3H3
InChIKeyASBZVVNOXIFMQS-UHFFFAOYSA-N
XLogP2.73
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide (CID 155193590) is 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2cn(C(C)(C)CO)nc2Cl)c2[nH]cc(C#N)c12.
What is the InChIKey of 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide?
The InChIKey is ASBZVVNOXIFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-10-4-5-12(15-14(10)11(6-19)7-20-15)22-27(25,26)13-8-23(21-16(13)18)17(2,3)9-24/h4-5,7-8,20,22,24H,9H2,1-3H3.
What are the key properties of 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide?
3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide has a molecular weight of 407.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 155193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).