N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H28ClF3N6O3S — CID 170393466

IUPACN-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1c(Cl)cccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C28H28ClF3N6O3S/c1-17-22(5-4-6-23(17)29)25-24(28(30,31)32)26(35-27(34-25)36-42(39,40)21-15-33-38(3)16-21)41-20-9-7-18(8-10-20)19-11-13-37(2)14-12-19/h4-10,15-16,19H,11-14H2,1-3H3,(H,34,35,36)
InChIKeyKISZMARBLFYSRW-UHFFFAOYSA-N
MW621.09 g/mol
LogP6.26
Rot. Bonds7

About N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393466) has the molecular formula C28H28ClF3N6O3S and a molecular weight of 621.09 g/mol. Its IUPAC name is N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170393466
Molecular FormulaC28H28ClF3N6O3S
Molecular Weight621.09 g/mol
Exact Mass620.16
IUPAC NameN-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1c(Cl)cccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C28H28ClF3N6O3S/c1-17-22(5-4-6-23(17)29)25-24(28(30,31)32)26(35-27(34-25)36-42(39,40)21-15-33-38(3)16-21)41-20-9-7-18(8-10-20)19-11-13-37(2)14-12-19/h4-10,15-16,19H,11-14H2,1-3H3,(H,34,35,36)
InChIKeyKISZMARBLFYSRW-UHFFFAOYSA-N
XLogP6.26
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 170393452
N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393476
1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247757
N-[5-chloro-4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247437
N-methyl-4-[5-methyl-6-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxybenzamide
CID 163246990
1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide
CID 163247246
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247110
N-[4-chloro-5-(difluoromethyl)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247809
N-[4-chloro-5-methoxy-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247125
N-methyl-3-[5-methyl-6-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxybenzamide
CID 163246961
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394695
N-[4-chloro-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247550

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393466) is N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1c(Cl)cccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is KISZMARBLFYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3S/c1-17-22(5-4-6-23(17)29)25-24(28(30,31)32)26(35-27(34-25)36-42(39,40)21-15-33-38(3)16-21)41-20-9-7-18(8-10-20)19-11-13-37(2)14-12-19/h4-10,15-16,19H,11-14H2,1-3H3,(H,34,35,36).
What are the key properties of N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 621.09 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).