4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

C23H26ClN3O4S — CID 11503850

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O4S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28)
InChIKeyXWIHWJWUCUBRQQ-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.09
Rot. Bonds7

About 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (PubChem CID 11503850) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
PubChem CID11503850
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O4S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28)
InChIKeyXWIHWJWUCUBRQQ-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (CID 11503850) is 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The InChIKey is XWIHWJWUCUBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 476.00 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 11503850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).