3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide

C15H13ClN2O3S2 — CID 58727049

IUPAC3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3snc(Cl)c3c2)cc1
InChIInChI=1S/C15H13ClN2O3S2/c1-21-11-4-2-10(3-5-11)9-17-23(19,20)12-6-7-14-13(8-12)15(16)18-22-14/h2-8,17H,9H2,1H3
InChIKeyHUDCZMPNCWJLGX-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide

3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide (PubChem CID 58727049) has the molecular formula C15H13ClN2O3S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide
PubChem CID58727049
Molecular FormulaC15H13ClN2O3S2
Molecular Weight368.87 g/mol
Exact Mass368.01
IUPAC Name3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3snc(Cl)c3c2)cc1
InChIInChI=1S/C15H13ClN2O3S2/c1-21-11-4-2-10(3-5-11)9-17-23(19,20)12-6-7-14-13(8-12)15(16)18-22-14/h2-8,17H,9H2,1H3
InChIKeyHUDCZMPNCWJLGX-UHFFFAOYSA-N
XLogP3.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
N-[(4-methoxyphenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332057
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 82222818
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
2,6-dichloro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948085
N-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283483

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide?
The IUPAC name of 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide (CID 58727049) is 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide?
The canonical SMILES for 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3snc(Cl)c3c2)cc1.
What is the InChIKey of 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide?
The InChIKey is HUDCZMPNCWJLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S2/c1-21-11-4-2-10(3-5-11)9-17-23(19,20)12-6-7-14-13(8-12)15(16)18-22-14/h2-8,17H,9H2,1H3.
What are the key properties of 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide?
3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide has a molecular weight of 368.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methoxyphenyl)methyl]-1,2-benzothiazole-5-sulfonamide is sourced from PubChem (CID 58727049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).