4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide

C21H26N2O6S2 — CID 4968859

IUPAC4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H26N2O6S2/c1-16(24)17-7-9-18(10-8-17)30(25,26)22-20-15-19(11-12-21(20)29-2)31(27,28)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyWZPNMWOCJGVXML-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.26
Rot. Bonds7

About 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide

4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide (PubChem CID 4968859) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
PubChem CID4968859
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H26N2O6S2/c1-16(24)17-7-9-18(10-8-17)30(25,26)22-20-15-19(11-12-21(20)29-2)31(27,28)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyWZPNMWOCJGVXML-UHFFFAOYSA-N
XLogP3.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359732
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100656363
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760
4-acetyl-N-(2-methoxy-4,5-dimethylphenyl)benzenesulfonamide
CID 110776856
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide (CID 4968859) is 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide?
The InChIKey is WZPNMWOCJGVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-16(24)17-7-9-18(10-8-17)30(25,26)22-20-15-19(11-12-21(20)29-2)31(27,28)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3.
What are the key properties of 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide?
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide has a molecular weight of 466.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 4968859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).