3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide

C23H29ClN2O4S — CID 26292081

IUPAC3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29ClN2O4S/c1-30-16-15-25(18-19-9-5-4-6-10-19)23(27)20-11-12-21(24)22(17-20)31(28,29)26-13-7-2-3-8-14-26/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3
InChIKeyHROMMYFMMBFAPP-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.19
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide

3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide (PubChem CID 26292081) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide
PubChem CID26292081
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29ClN2O4S/c1-30-16-15-25(18-19-9-5-4-6-10-19)23(27)20-11-12-21(24)22(17-20)31(28,29)26-13-7-2-3-8-14-26/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3
InChIKeyHROMMYFMMBFAPP-UHFFFAOYSA-N
XLogP4.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 99144006
4-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43028000
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
N-benzyl-N-(2-methoxyethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 9094422
N,N-dibutyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2359100
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
N-benzyl-3-[(2-chlorophenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 60520179
N-butyl-4-chloro-N-(2-hydroxyethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856093
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
N-(furan-3-ylmethyl)-N-(2-methoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 71803989

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide (CID 26292081) is 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide is COCCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide?
The InChIKey is HROMMYFMMBFAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-30-16-15-25(18-19-9-5-4-6-10-19)23(27)20-11-12-21(24)22(17-20)31(28,29)26-13-7-2-3-8-14-26/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide has a molecular weight of 465.02 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 26292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).