3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide

C16H19ClN4O3S — CID 47835425

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccn[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19ClN4O3S/c17-13-6-5-12(16(22)19-15-7-8-18-20-15)11-14(13)25(23,24)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H2,18,19,20,22)
InChIKeyACLIQSHQYGXWFS-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.88
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 47835425) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide
PubChem CID47835425
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccn[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19ClN4O3S/c17-13-6-5-12(16(22)19-15-7-8-18-20-15)11-14(13)25(23,24)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H2,18,19,20,22)
InChIKeyACLIQSHQYGXWFS-UHFFFAOYSA-N
XLogP2.88
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide (CID 47835425) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide is O=C(Nc1ccn[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is ACLIQSHQYGXWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c17-13-6-5-12(16(22)19-15-7-8-18-20-15)11-14(13)25(23,24)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H2,18,19,20,22).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 382.87 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 47835425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).