3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide

C28H27F3N2O4S — CID 175176172

IUPAC3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(c2ccccc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C28H27F3N2O4S/c1-19(28(29,30)31)32(23-8-4-3-5-9-23)27(35)22-7-6-10-25(17-22)33(20(2)34)24-13-15-26(16-14-24)38(36,37)18-21-11-12-21/h3-10,13-17,19,21H,11-12,18H2,1-2H3
InChIKeyRRYONMUFZFQZOL-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.15
Rot. Bonds8

About 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 175176172) has the molecular formula C28H27F3N2O4S and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID175176172
Molecular FormulaC28H27F3N2O4S
Molecular Weight544.60 g/mol
Exact Mass544.16
IUPAC Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(c2ccccc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C28H27F3N2O4S/c1-19(28(29,30)31)32(23-8-4-3-5-9-23)27(35)22-7-6-10-25(17-22)33(20(2)34)24-13-15-26(16-14-24)38(36,37)18-21-11-12-21/h3-10,13-17,19,21H,11-12,18H2,1-2H3
InChIKeyRRYONMUFZFQZOL-UHFFFAOYSA-N
XLogP6.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.15
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-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide (CID 175176172) is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide is CC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(c2ccccc2)C(C)C(F)(F)F)c1.
What is the InChIKey of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is RRYONMUFZFQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4S/c1-19(28(29,30)31)32(23-8-4-3-5-9-23)27(35)22-7-6-10-25(17-22)33(20(2)34)24-13-15-26(16-14-24)38(36,37)18-21-11-12-21/h3-10,13-17,19,21H,11-12,18H2,1-2H3.
What are the key properties of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide?
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 544.60 g/mol, XLogP of 6.15, 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-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 175176172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).