N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide

C22H27N3O5S — CID 26114551

IUPACN-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H27N3O5S/c1-16(26)23-17-8-7-9-18(14-17)24-22(27)20-15-19(10-11-21(20)30-2)31(28,29)25-12-5-3-4-6-13-25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMLXXNFDZCUVJSN-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.47
Rot. Bonds6

About N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide

N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide (PubChem CID 26114551) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
PubChem CID26114551
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H27N3O5S/c1-16(26)23-17-8-7-9-18(14-17)24-22(27)20-15-19(10-11-21(20)30-2)31(28,29)25-12-5-3-4-6-13-25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMLXXNFDZCUVJSN-UHFFFAOYSA-N
XLogP3.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
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
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
5-(azepan-1-ylsulfonyl)-2-methoxy-N-pyridin-3-ylbenzamide
CID 26591861
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-(2,6-dichlorophenyl)-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590971
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide?
The IUPAC name of N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide (CID 26114551) is N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide.
What is the SMILES notation for N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide?
The canonical SMILES for N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide?
The InChIKey is MLXXNFDZCUVJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16(26)23-17-8-7-9-18(14-17)24-22(27)20-15-19(10-11-21(20)30-2)31(28,29)25-12-5-3-4-6-13-25/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide?
N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide is sourced from PubChem (CID 26114551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).