N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide

C25H34N2O3S — CID 108736462

IUPACN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C25H34N2O3S/c1-25(2,3)22-12-10-21(11-13-22)24(28)26-17-16-20-8-14-23(15-9-20)31(29,30)27-18-6-4-5-7-19-27/h8-15H,4-7,16-19H2,1-3H3,(H,26,28)
InChIKeyWTIIICJGFNXFOI-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.52
Rot. Bonds6

About N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide

N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide (PubChem CID 108736462) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
PubChem CID108736462
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C25H34N2O3S/c1-25(2,3)22-12-10-21(11-13-22)24(28)26-17-16-20-8-14-23(15-9-20)31(29,30)27-18-6-4-5-7-19-27/h8-15H,4-7,16-19H2,1-3H3,(H,26,28)
InChIKeyWTIIICJGFNXFOI-UHFFFAOYSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
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
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100801339

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide (CID 108736462) is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide?
The InChIKey is WTIIICJGFNXFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-25(2,3)22-12-10-21(11-13-22)24(28)26-17-16-20-8-14-23(15-9-20)31(29,30)27-18-6-4-5-7-19-27/h8-15H,4-7,16-19H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide?
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide has a molecular weight of 442.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 108736462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).