3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide

C27H25F3N2O4S — CID 174919211

IUPAC3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(CC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C27H25F3N2O4S/c1-19(33)32(23-12-14-25(15-13-23)37(35,36)17-20-10-11-20)24-9-5-6-21(16-24)26(34)31(18-27(28,29)30)22-7-3-2-4-8-22/h2-9,12-16,20H,10-11,17-18H2,1H3
InChIKeyJMWJHXGJJFFGIC-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.76
Rot. Bonds8

About 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 174919211) has the molecular formula C27H25F3N2O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID174919211
Molecular FormulaC27H25F3N2O4S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(CC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C27H25F3N2O4S/c1-19(33)32(23-12-14-25(15-13-23)37(35,36)17-20-10-11-20)24-9-5-6-21(16-24)26(34)31(18-27(28,29)30)22-7-3-2-4-8-22/h2-9,12-16,20H,10-11,17-18H2,1H3
InChIKeyJMWJHXGJJFFGIC-UHFFFAOYSA-N
XLogP5.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide (CID 174919211) is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide is CC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(CC(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JMWJHXGJJFFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4S/c1-19(33)32(23-12-14-25(15-13-23)37(35,36)17-20-10-11-20)24-9-5-6-21(16-24)26(34)31(18-27(28,29)30)22-7-3-2-4-8-22/h2-9,12-16,20H,10-11,17-18H2,1H3.
What are the key properties of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 530.57 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 174919211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).