N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine

C18H18N2O4S3 — CID 1295782

IUPACN-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-13-8-10-15(11-9-13)27(23,24)17-16(25-18(20-17)26(2,21)22)19-12-14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3
InChIKeyKXPICHULFFKDKZ-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.30
Rot. Bonds6

About N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine

N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine (PubChem CID 1295782) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine
PubChem CID1295782
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC NameN-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-13-8-10-15(11-9-13)27(23,24)17-16(25-18(20-17)26(2,21)22)19-12-14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3
InChIKeyKXPICHULFFKDKZ-UHFFFAOYSA-N
XLogP3.30
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine?
The IUPAC name of N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine (CID 1295782) is N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine is Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine?
The InChIKey is KXPICHULFFKDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-13-8-10-15(11-9-13)27(23,24)17-16(25-18(20-17)26(2,21)22)19-12-14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3.
What are the key properties of N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine?
N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine has a molecular weight of 422.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 1295782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).