N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide

C22H25N3O3S — CID 108736551

IUPACN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H25N3O3S/c23-17-19-6-5-7-20(16-19)22(26)24-13-12-18-8-10-21(11-9-18)29(27,28)25-14-3-1-2-4-15-25/h5-11,16H,1-4,12-15H2,(H,24,26)
InChIKeyQQOFHEJKSBFKMJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide

N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide (PubChem CID 108736551) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
PubChem CID108736551
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H25N3O3S/c23-17-19-6-5-7-20(16-19)22(26)24-13-12-18-8-10-21(11-9-18)29(27,28)25-14-3-1-2-4-15-25/h5-11,16H,1-4,12-15H2,(H,24,26)
InChIKeyQQOFHEJKSBFKMJ-UHFFFAOYSA-N
XLogP3.10
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
3-cyano-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 40602464
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
N-[2-(3-hydroxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 52792200
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide?
The IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide (CID 108736551) is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide?
The InChIKey is QQOFHEJKSBFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c23-17-19-6-5-7-20(16-19)22(26)24-13-12-18-8-10-21(11-9-18)29(27,28)25-14-3-1-2-4-15-25/h5-11,16H,1-4,12-15H2,(H,24,26).
What are the key properties of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide?
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide has a molecular weight of 411.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide is sourced from PubChem (CID 108736551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).