5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide

C22H27FN2O4S — CID 55382547

IUPAC5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide
SMILESCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-25(18-10-8-17(23)9-11-18)22(26)20-16-19(12-13-21(20)29-2)30(27,28)24-14-6-4-5-7-15-24/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyGYKWOTYKHWBUGL-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.07
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide (PubChem CID 55382547) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide
PubChem CID55382547
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide
SMILESCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-25(18-10-8-17(23)9-11-18)22(26)20-16-19(12-13-21(20)29-2)30(27,28)24-14-6-4-5-7-15-24/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyGYKWOTYKHWBUGL-UHFFFAOYSA-N
XLogP4.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
CID 112817187
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 134005830
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
CID 112817196
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882654
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
5-(azepan-1-ylsulfonyl)-N-[4-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 28591164

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide (CID 55382547) is 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide is CCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(F)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide?
The InChIKey is GYKWOTYKHWBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-25(18-10-8-17(23)9-11-18)22(26)20-16-19(12-13-21(20)29-2)30(27,28)24-14-6-4-5-7-15-24/h8-13,16H,3-7,14-15H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide has a molecular weight of 434.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide is sourced from PubChem (CID 55382547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).