4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide

C32H27ClN4O3S — CID 58128897

IUPAC4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide
SMILESO=C(NC1(c2ccccc2)CC1)c1ccc(CN(Cc2ccc3cccnc3n2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H27ClN4O3S/c33-27-13-16-29(17-14-27)41(39,40)37(22-28-15-12-24-5-4-20-34-30(24)35-28)21-23-8-10-25(11-9-23)31(38)36-32(18-19-32)26-6-2-1-3-7-26/h1-17,20H,18-19,21-22H2,(H,36,38)
InChIKeyWHUZEKQFPFWSAL-UHFFFAOYSA-N
MW583.11 g/mol
LogP6.09
Rot. Bonds9

About 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide

4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide (PubChem CID 58128897) has the molecular formula C32H27ClN4O3S and a molecular weight of 583.11 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide
PubChem CID58128897
Molecular FormulaC32H27ClN4O3S
Molecular Weight583.11 g/mol
Exact Mass582.15
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide
SMILESO=C(NC1(c2ccccc2)CC1)c1ccc(CN(Cc2ccc3cccnc3n2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H27ClN4O3S/c33-27-13-16-29(17-14-27)41(39,40)37(22-28-15-12-24-5-4-20-34-30(24)35-28)21-23-8-10-25(11-9-23)31(38)36-32(18-19-32)26-6-2-1-3-7-26/h1-17,20H,18-19,21-22H2,(H,36,38)
InChIKeyWHUZEKQFPFWSAL-UHFFFAOYSA-N
XLogP6.09
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide (CID 58128897) is 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide is O=C(NC1(c2ccccc2)CC1)c1ccc(CN(Cc2ccc3cccnc3n2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide?
The InChIKey is WHUZEKQFPFWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O3S/c33-27-13-16-29(17-14-27)41(39,40)37(22-28-15-12-24-5-4-20-34-30(24)35-28)21-23-8-10-25(11-9-23)31(38)36-32(18-19-32)26-6-2-1-3-7-26/h1-17,20H,18-19,21-22H2,(H,36,38).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide?
4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide has a molecular weight of 583.11 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide is sourced from PubChem (CID 58128897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).