N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide

C25H21ClF3N3O2S2 — CID 67393019

IUPACN-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C25H21ClF3N3O2S2/c1-24(2,3)32-36(33,34)18-9-5-7-16(13-18)15-6-4-8-17(12-15)23-30-19(20-10-11-22(26)35-20)14-21(31-23)25(27,28)29/h4-14,32H,1-3H3
InChIKeyITKXFXOBRFVSHO-UHFFFAOYSA-N
MW552.04 g/mol
LogP7.29
Rot. Bonds5

About N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide

N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 67393019) has the molecular formula C25H21ClF3N3O2S2 and a molecular weight of 552.04 g/mol. Its IUPAC name is N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
PubChem CID67393019
Molecular FormulaC25H21ClF3N3O2S2
Molecular Weight552.04 g/mol
Exact Mass551.07
IUPAC NameN-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C25H21ClF3N3O2S2/c1-24(2,3)32-36(33,34)18-9-5-7-16(13-18)15-6-4-8-17(12-15)23-30-19(20-10-11-22(26)35-20)14-21(31-23)25(27,28)29/h4-14,32H,1-3H3
InChIKeyITKXFXOBRFVSHO-UHFFFAOYSA-N
XLogP7.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide (CID 67393019) is N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is ITKXFXOBRFVSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S2/c1-24(2,3)32-36(33,34)18-9-5-7-16(13-18)15-6-4-8-17(12-15)23-30-19(20-10-11-22(26)35-20)14-21(31-23)25(27,28)29/h4-14,32H,1-3H3.
What are the key properties of N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide?
N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 552.04 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67393019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).