5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide

C24H28FN3O2S2 — CID 121452709

IUPAC5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F
InChIInChI=1S/C24H28FN3O2S2/c1-15-10-12-20(14-21(15)25)28-32(29,30)22-13-18(11-9-16(22)2)23-17(3)26-24(31-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyIAKUMUCDMLQTLP-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.42
Rot. Bonds6

About 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide

5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide (PubChem CID 121452709) has the molecular formula C24H28FN3O2S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide
PubChem CID121452709
Molecular FormulaC24H28FN3O2S2
Molecular Weight473.64 g/mol
Exact Mass473.16
IUPAC Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F
InChIInChI=1S/C24H28FN3O2S2/c1-15-10-12-20(14-21(15)25)28-32(29,30)22-13-18(11-9-16(22)2)23-17(3)26-24(31-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyIAKUMUCDMLQTLP-UHFFFAOYSA-N
XLogP6.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide (CID 121452709) is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(-c3sc(NC4CCCCC4)nc3C)ccc2C)cc1F.
What is the InChIKey of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide?
The InChIKey is IAKUMUCDMLQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S2/c1-15-10-12-20(14-21(15)25)28-32(29,30)22-13-18(11-9-16(22)2)23-17(3)26-24(31-23)27-19-7-5-4-6-8-19/h9-14,19,28H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide?
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 121452709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).