N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide

C26H31ClFN3O2S2 — CID 135139804

IUPACN-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2sc(NC[C@H](C)C3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H31ClFN3O2S2/c1-16-9-10-20(13-24(16)35(32,33)31-21-11-12-23(28)22(27)14-21)25-18(3)30-26(34-25)29-15-17(2)19-7-5-4-6-8-19/h9-14,17,19,31H,4-8,15H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyCWCILXUQIWTPQG-KRWDZBQOSA-N
MW536.14 g/mol
LogP7.65
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide

N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 135139804) has the molecular formula C26H31ClFN3O2S2 and a molecular weight of 536.14 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID135139804
Molecular FormulaC26H31ClFN3O2S2
Molecular Weight536.14 g/mol
Exact Mass535.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2sc(NC[C@H](C)C3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H31ClFN3O2S2/c1-16-9-10-20(13-24(16)35(32,33)31-21-11-12-23(28)22(27)14-21)25-18(3)30-26(34-25)29-15-17(2)19-7-5-4-6-8-19/h9-14,17,19,31H,4-8,15H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyCWCILXUQIWTPQG-KRWDZBQOSA-N
XLogP7.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.14
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide
CID 121452709
N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
CID 121465472
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 71548812
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide
CID 154644816
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
5-[2-[[(2R)-1-cyclohexylpropan-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 121465489
N-[4-methyl-5-[4-methyl-3-(pyridin-4-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 158014315
2-cyclohexyl-N-[5-[3-[(6-fluoro-4-methyl-3-pyridinyl)sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 160991685
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822
N-(4-hydroxycyclohexyl)-2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 161208308

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide (CID 135139804) is N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide is Cc1ccc(-c2sc(NC[C@H](C)C3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is CWCILXUQIWTPQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31ClFN3O2S2/c1-16-9-10-20(13-24(16)35(32,33)31-21-11-12-23(28)22(27)14-21)25-18(3)30-26(34-25)29-15-17(2)19-7-5-4-6-8-19/h9-14,17,19,31H,4-8,15H2,1-3H3,(H,29,30)/t17-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide?
N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 536.14 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 135139804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).