4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide

C19H21F3N2O2S — CID 71168778

IUPAC4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-11,24H,1-4H3,(H,23,25)
InChIKeyNHVDSQFLPGHUBG-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.14
Rot. Bonds4

About 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide

4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide (PubChem CID 71168778) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide
PubChem CID71168778
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-11,24H,1-4H3,(H,23,25)
InChIKeyNHVDSQFLPGHUBG-UHFFFAOYSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide (CID 71168778) is 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NS(=O)C(C)(C)C)cc1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NHVDSQFLPGHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-11,24H,1-4H3,(H,23,25).
What are the key properties of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide?
4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 398.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71168778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).