5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide

C24H29FN2O4S — CID 112817196

IUPAC5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C24H29FN2O4S/c1-31-23-12-11-21(32(29,30)26-13-4-2-3-5-14-26)16-22(23)24(28)27(20-9-10-20)17-18-7-6-8-19(25)15-18/h6-8,11-12,15-16,20H,2-5,9-10,13-14,17H2,1H3
InChIKeyUCEAHBAXKHTDRQ-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.20
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide (PubChem CID 112817196) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
PubChem CID112817196
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C24H29FN2O4S/c1-31-23-12-11-21(32(29,30)26-13-4-2-3-5-14-26)16-22(23)24(28)27(20-9-10-20)17-18-7-6-8-19(25)15-18/h6-8,11-12,15-16,20H,2-5,9-10,13-14,17H2,1H3
InChIKeyUCEAHBAXKHTDRQ-UHFFFAOYSA-N
XLogP4.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
CID 112817187
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
5-(azepan-1-ylsulfonyl)-N-ethyl-N-(4-fluorophenyl)-2-methoxybenzamide
CID 55382547
2-chloro-N-cyclopropyl-5-(dimethylsulfamoyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 55593568
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
N-cyclopentyl-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55588122
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 134005830

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide (CID 112817196) is 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide?
The InChIKey is UCEAHBAXKHTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-31-23-12-11-21(32(29,30)26-13-4-2-3-5-14-26)16-22(23)24(28)27(20-9-10-20)17-18-7-6-8-19(25)15-18/h6-8,11-12,15-16,20H,2-5,9-10,13-14,17H2,1H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide has a molecular weight of 460.57 g/mol, XLogP of 4.20, 7 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-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 112817196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).