4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide

C24H26N6O3S — CID 4019453

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H26N6O3S/c1-17-16-22(30(28-17)24-25-20-8-4-5-9-21(20)26-24)27-23(31)18-10-12-19(13-11-18)34(32,33)29-14-6-2-3-7-15-29/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyHJSDHQXVWNYTFE-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.87
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 4019453) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID4019453
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H26N6O3S/c1-17-16-22(30(28-17)24-25-20-8-4-5-9-21(20)26-24)27-23(31)18-10-12-19(13-11-18)34(32,33)29-14-6-2-3-7-15-29/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyHJSDHQXVWNYTFE-UHFFFAOYSA-N
XLogP3.87
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-bromobenzamide
CID 3343842
N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 136636502
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-4-methylbenzenesulfonamide
CID 2426865
N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 73451706
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 136636514
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-2,4-difluorobenzamide
CID 5042148
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 112805705
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-cyclopentylpropanamide
CID 4013933
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 3481507
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-(1H-benzimidazol-2-yl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2583459

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide (CID 4019453) is 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is HJSDHQXVWNYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-17-16-22(30(28-17)24-25-20-8-4-5-9-21(20)26-24)27-23(31)18-10-12-19(13-11-18)34(32,33)29-14-6-2-3-7-15-29/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,25,26)(H,27,31).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 478.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 4019453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).