5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide

C21H25ClN2O5S — CID 46387461

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-10-7-15(13-20(19)29-2)23-21(25)17-14-16(8-9-18(17)22)30(26,27)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,25)
InChIKeyYHIRFCWRUSCVRJ-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.17
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide (PubChem CID 46387461) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
PubChem CID46387461
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-10-7-15(13-20(19)29-2)23-21(25)17-14-16(8-9-18(17)22)30(26,27)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,25)
InChIKeyYHIRFCWRUSCVRJ-UHFFFAOYSA-N
XLogP4.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
2-chloro-N-(3,4-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 26364799
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 26822987
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide (CID 46387461) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is YHIRFCWRUSCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-19-10-7-15(13-20(19)29-2)23-21(25)17-14-16(8-9-18(17)22)30(26,27)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 452.96 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 46387461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).