N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

C25H29ClN2O3S2 — CID 71548812

IUPACN-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(CC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H29ClN2O3S2/c1-16-9-11-20(15-21(16)26)28-33(29,30)23-14-19(10-12-22(23)31-3)25-17(2)27-24(32-25)13-18-7-5-4-6-8-18/h9-12,14-15,18,28H,4-8,13H2,1-3H3
InChIKeyFRMNSZWNNWPPOS-UHFFFAOYSA-N
MW505.11 g/mol
LogP7.01
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (PubChem CID 71548812) has the molecular formula C25H29ClN2O3S2 and a molecular weight of 505.11 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
PubChem CID71548812
Molecular FormulaC25H29ClN2O3S2
Molecular Weight505.11 g/mol
Exact Mass504.13
IUPAC NameN-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(CC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H29ClN2O3S2/c1-16-9-11-20(15-21(16)26)28-33(29,30)23-14-19(10-12-22(23)31-3)25-17(2)27-24(32-25)13-18-7-5-4-6-8-18/h9-12,14-15,18,28H,4-8,13H2,1-3H3
InChIKeyFRMNSZWNNWPPOS-UHFFFAOYSA-N
XLogP7.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.11
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822
N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 121467275
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
5-[2-[cyclohexyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452651
5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
CID 165078762
5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 121452656
N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 123508032
N-(3-chloro-4-fluorophenyl)-5-[2-[[(2R)-2-cyclohexylpropyl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
CID 135139804
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763944

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (CID 71548812) is N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(CC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The InChIKey is FRMNSZWNNWPPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S2/c1-16-9-11-20(15-21(16)26)28-33(29,30)23-14-19(10-12-22(23)31-3)25-17(2)27-24(32-25)13-18-7-5-4-6-8-18/h9-12,14-15,18,28H,4-8,13H2,1-3H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide has a molecular weight of 505.11 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 71548812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).