N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide

C18H21F3N2O2S — CID 25168900

IUPACN-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H21F3N2O2S/c1-12-9-13(2)17(14(3)10-12)26(24,25)23-16(18(19,20)21)11-22-15-7-5-4-6-8-15/h4-10,16,22-23H,11H2,1-3H3
InChIKeyPVUYPBAPWIWFAJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.93
Rot. Bonds6

About N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide

N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25168900) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID25168900
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC NameN-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H21F3N2O2S/c1-12-9-13(2)17(14(3)10-12)26(24,25)23-16(18(19,20)21)11-22-15-7-5-4-6-8-15/h4-10,16,22-23H,11H2,1-3H3
InChIKeyPVUYPBAPWIWFAJ-UHFFFAOYSA-N
XLogP3.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide (CID 25168900) is N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1.
What is the InChIKey of N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is PVUYPBAPWIWFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-12-9-13(2)17(14(3)10-12)26(24,25)23-16(18(19,20)21)11-22-15-7-5-4-6-8-15/h4-10,16,22-23H,11H2,1-3H3.
What are the key properties of N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide?
N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 386.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilino-1,1,1-trifluoropropan-2-yl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25168900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).