3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

C19H26ClN3O3S — CID 60555557

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H26ClN3O3S/c1-3-22(14-15(2)13-21)19(24)16-8-9-17(20)18(12-16)27(25,26)23-10-6-4-5-7-11-23/h8-9,12,15H,3-7,10-11,14H2,1-2H3
InChIKeyBLINSPAXADHCCL-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.53
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (PubChem CID 60555557) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
PubChem CID60555557
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H26ClN3O3S/c1-3-22(14-15(2)13-21)19(24)16-8-9-17(20)18(12-16)27(25,26)23-10-6-4-5-7-11-23/h8-9,12,15H,3-7,10-11,14H2,1-2H3
InChIKeyBLINSPAXADHCCL-UHFFFAOYSA-N
XLogP3.53
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
CID 134058564
4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
N,N-dibutyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2359100
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
4-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 47829927
4-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43028000
N-butyl-4-chloro-N-(2-hydroxyethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856093
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9475405

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (CID 60555557) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is CCN(CC(C)C#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The InChIKey is BLINSPAXADHCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-3-22(14-15(2)13-21)19(24)16-8-9-17(20)18(12-16)27(25,26)23-10-6-4-5-7-11-23/h8-9,12,15H,3-7,10-11,14H2,1-2H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide has a molecular weight of 411.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is sourced from PubChem (CID 60555557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).