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

C20H15ClN2O3S2 — CID 46392689

IUPAC2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C20H15ClN2O3S2/c1-26-15-10-11-17-18(12-15)27-20(22-17)13-6-8-14(9-7-13)23-28(24,25)19-5-3-2-4-16(19)21/h2-12,23H,1H3
InChIKeyYSNAZABLVKFVEF-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.43
Rot. Bonds5

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

2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 46392689) has the molecular formula C20H15ClN2O3S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID46392689
Molecular FormulaC20H15ClN2O3S2
Molecular Weight430.94 g/mol
Exact Mass430.02
IUPAC Name2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C20H15ClN2O3S2/c1-26-15-10-11-17-18(12-15)27-20(22-17)13-6-8-14(9-7-13)23-28(24,25)19-5-3-2-4-16(19)21/h2-12,23H,1H3
InChIKeyYSNAZABLVKFVEF-UHFFFAOYSA-N
XLogP5.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392639
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913
2-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839912
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 50835410
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N-[3-chloro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 46392562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 46392689) is 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is COc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)sc2c1.
What is the InChIKey of 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is YSNAZABLVKFVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S2/c1-26-15-10-11-17-18(12-15)27-20(22-17)13-6-8-14(9-7-13)23-28(24,25)19-5-3-2-4-16(19)21/h2-12,23H,1H3.
What are the key properties of 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 430.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46392689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).