N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

C15H16ClF3N4O2S — CID 167442568

IUPACN-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N4O2S/c1-14(2,3)23-26(24,25)10-6-4-5-9(7-10)21-12-11(15(17,18)19)8-20-13(16)22-12/h4-8,23H,1-3H3,(H,20,21,22)
InChIKeyLBYASPNDBQODIT-UHFFFAOYSA-N
MW408.83 g/mol
LogP3.97
Rot. Bonds4

About N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 167442568) has the molecular formula C15H16ClF3N4O2S and a molecular weight of 408.83 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID167442568
Molecular FormulaC15H16ClF3N4O2S
Molecular Weight408.83 g/mol
Exact Mass408.06
IUPAC NameN-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N4O2S/c1-14(2,3)23-26(24,25)10-6-4-5-9(7-10)21-12-11(15(17,18)19)8-20-13(16)22-12/h4-8,23H,1-3H3,(H,20,21,22)
InChIKeyLBYASPNDBQODIT-UHFFFAOYSA-N
XLogP3.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
CID 88951843
3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
CID 66647791
2-chloro-N-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 145420271
N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]quinolin-3-amine
CID 175858931
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylsulfonylindol-7-amine
CID 175560812
2-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 156636551
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
N-[3-(tert-butylsulfamoyl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46698790
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 86633945

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 167442568) is N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is LBYASPNDBQODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4O2S/c1-14(2,3)23-26(24,25)10-6-4-5-9(7-10)21-12-11(15(17,18)19)8-20-13(16)22-12/h4-8,23H,1-3H3,(H,20,21,22).
What are the key properties of N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 408.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).