2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide

C17H17N3O4S3 — CID 175544584

IUPAC2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C17H17N3O4S3/c1-11-9-12(3-8-16(11)27(18,23)24)15-10-25-17(20-15)19-13-4-6-14(7-5-13)26(2,21)22/h3-10H,1-2H3,(H,19,20)(H2,18,23,24)
InChIKeySHKZNCRMPQPFCU-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.91
Rot. Bonds5

About 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide

2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 175544584) has the molecular formula C17H17N3O4S3 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID175544584
Molecular FormulaC17H17N3O4S3
Molecular Weight423.54 g/mol
Exact Mass423.04
IUPAC Name2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)ccc1S(N)(=O)=O
InChIInChI=1S/C17H17N3O4S3/c1-11-9-12(3-8-16(11)27(18,23)24)15-10-25-17(20-15)19-13-4-6-14(7-5-13)26(2,21)22/h3-10H,1-2H3,(H,19,20)(H2,18,23,24)
InChIKeySHKZNCRMPQPFCU-UHFFFAOYSA-N
XLogP2.91
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide (CID 175544584) is 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide is Cc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is SHKZNCRMPQPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S3/c1-11-9-12(3-8-16(11)27(18,23)24)15-10-25-17(20-15)19-13-4-6-14(7-5-13)26(2,21)22/h3-10H,1-2H3,(H,19,20)(H2,18,23,24).
What are the key properties of 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide?
2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 175544584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).