2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide

C26H25ClFN3O4S — CID 52940909

IUPAC2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CN(CC2CC2)C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C26H25ClFN3O4S/c1-36(34,35)24-5-3-2-4-21(24)18-8-13-23(22(28)14-18)30-25(32)16-31(15-17-6-7-17)26(33)29-20-11-9-19(27)10-12-20/h2-5,8-14,17H,6-7,15-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyWYAGGHVSBDXXTP-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.43
Rot. Bonds8

About 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide

2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide (PubChem CID 52940909) has the molecular formula C26H25ClFN3O4S and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
PubChem CID52940909
Molecular FormulaC26H25ClFN3O4S
Molecular Weight530.02 g/mol
Exact Mass529.12
IUPAC Name2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CN(CC2CC2)C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C26H25ClFN3O4S/c1-36(34,35)24-5-3-2-4-21(24)18-8-13-23(22(28)14-18)30-25(32)16-31(15-17-6-7-17)26(33)29-20-11-9-19(27)10-12-20/h2-5,8-14,17H,6-7,15-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyWYAGGHVSBDXXTP-UHFFFAOYSA-N
XLogP5.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide (CID 52940909) is 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CN(CC2CC2)C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide?
The InChIKey is WYAGGHVSBDXXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O4S/c1-36(34,35)24-5-3-2-4-21(24)18-8-13-23(22(28)14-18)30-25(32)16-31(15-17-6-7-17)26(33)29-20-11-9-19(27)10-12-20/h2-5,8-14,17H,6-7,15-16H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide?
2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide has a molecular weight of 530.02 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide is sourced from PubChem (CID 52940909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).