N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

C20H16N2O2S2 — CID 1241119

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C20H16N2O2S2/c1-14-7-12-18-19(13-14)25-20(21-18)15-8-10-16(11-9-15)22-26(23,24)17-5-3-2-4-6-17/h2-13,22H,1H3
InChIKeyLSGWCDXVYAOQAP-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.07
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 1241119) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID1241119
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C20H16N2O2S2/c1-14-7-12-18-19(13-14)25-20(21-18)15-8-10-16(11-9-15)22-26(23,24)17-5-3-2-4-6-17/h2-13,22H,1H3
InChIKeyLSGWCDXVYAOQAP-UHFFFAOYSA-N
XLogP5.07
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 1241119) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is LSGWCDXVYAOQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-14-7-12-18-19(13-14)25-20(21-18)15-8-10-16(11-9-15)22-26(23,24)17-5-3-2-4-6-17/h2-13,22H,1H3.
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1241119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).