N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide

C20H20ClF3N2O3S — CID 141137778

IUPACN-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide
SMILESO=C1NCCC(C(F)(F)F)CC1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N2O3S/c21-16-6-8-17(9-7-16)30(28,29)26(13-14-4-2-1-3-5-14)18-12-15(20(22,23)24)10-11-25-19(18)27/h1-9,15,18H,10-13H2,(H,25,27)
InChIKeyDMGSYBHOJCFNCQ-UHFFFAOYSA-N
MW460.91 g/mol
LogP3.99
Rot. Bonds5

About N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide

N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide (PubChem CID 141137778) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide
PubChem CID141137778
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC NameN-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide
SMILESO=C1NCCC(C(F)(F)F)CC1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF3N2O3S/c21-16-6-8-17(9-7-16)30(28,29)26(13-14-4-2-1-3-5-14)18-12-15(20(22,23)24)10-11-25-19(18)27/h1-9,15,18H,10-13H2,(H,25,27)
InChIKeyDMGSYBHOJCFNCQ-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
4-chloro-N-(2-oxopiperidin-3-yl)-N-(3-phenylpropyl)benzenesulfonamide
CID 18455107
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
CID 158039946
4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 69473723

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide (CID 141137778) is N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide is O=C1NCCC(C(F)(F)F)CC1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide?
The InChIKey is DMGSYBHOJCFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c21-16-6-8-17(9-7-16)30(28,29)26(13-14-4-2-1-3-5-14)18-12-15(20(22,23)24)10-11-25-19(18)27/h1-9,15,18H,10-13H2,(H,25,27).
What are the key properties of N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide?
N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide has a molecular weight of 460.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 141137778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).