N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

C42H30Cl3F6N7O2S — CID 159696094

IUPACN-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)ccn2)c1.FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C26H22ClF3N4O2S.C16H8Cl2F3N3/c1-25(2,3)34-37(35,36)20-6-4-5-17(13-20)21-14-18(11-12-31-21)24-32-22(15-23(33-24)26(28,29)30)16-7-9-19(27)10-8-16;17-11-3-1-9(2-4-11)12-8-13(16(19,20)21)24-15(23-12)10-5-6-22-14(18)7-10/h4-15,34H,1-3H3;1-8H
InChIKeyMXAJBBONSXABEV-UHFFFAOYSA-N
MW917.16 g/mol
LogP12.15
Rot. Bonds7

About N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine

N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 159696094) has the molecular formula C42H30Cl3F6N7O2S and a molecular weight of 917.16 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
PubChem CID159696094
Molecular FormulaC42H30Cl3F6N7O2S
Molecular Weight917.16 g/mol
Exact Mass915.12
IUPAC NameN-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)ccn2)c1.FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C26H22ClF3N4O2S.C16H8Cl2F3N3/c1-25(2,3)34-37(35,36)20-6-4-5-17(13-20)21-14-18(11-12-31-21)24-32-22(15-23(33-24)26(28,29)30)16-7-9-19(27)10-8-16;17-11-3-1-9(2-4-11)12-8-13(16(19,20)21)24-15(23-12)10-5-6-22-14(18)7-10/h4-15,34H,1-3H3;1-8H
InChIKeyMXAJBBONSXABEV-UHFFFAOYSA-N
XLogP12.15
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.16
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Rebalance
CID 451490
N-{6-chloro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118237918
N-{6-chloro-5'-fluoro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118238015
N-[2-chloro-5-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249202
N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249279
N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249421
N-[2-chloro-4-methyl-5-[2-[(4-methylpyrimidin-2-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118302652
4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54580033
4-(4-chlorophenyl)-N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54581024
4-(4-chlorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54581025
4-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54582057
N-[1-(benzenesulfonyl)piperidin-4-yl]-4-(4-chlorophenyl)pyrimidin-2-amine
CID 54583004

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine (CID 159696094) is N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is CC(C)(C)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)ccn2)c1.FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is MXAJBBONSXABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2S.C16H8Cl2F3N3/c1-25(2,3)34-37(35,36)20-6-4-5-17(13-20)21-14-18(11-12-31-21)24-32-22(15-23(33-24)26(28,29)30)16-7-9-19(27)10-8-16;17-11-3-1-9(2-4-11)12-8-13(16(19,20)21)24-15(23-12)10-5-6-22-14(18)7-10/h4-15,34H,1-3H3;1-8H.
What are the key properties of N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine?
N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 917.16 g/mol, XLogP of 12.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159696094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).