4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide

C14H13N3O3S2 — CID 121004629

IUPAC4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc2sc(NS(=O)(=O)c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H13N3O3S2/c1-20-10-4-7-13-12(8-10)16-14(21-13)17-22(18,19)11-5-2-9(15)3-6-11/h2-8H,15H2,1H3,(H,16,17)
InChIKeySZJMMRWGVORKQO-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.69
Rot. Bonds4

About 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide

4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 121004629) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID121004629
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc2sc(NS(=O)(=O)c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H13N3O3S2/c1-20-10-4-7-13-12(8-10)16-14(21-13)17-22(18,19)11-5-2-9(15)3-6-11/h2-8H,15H2,1H3,(H,16,17)
InChIKeySZJMMRWGVORKQO-UHFFFAOYSA-N
XLogP2.69
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
4-amino-N-(6-methoxy-1,3-benzoxazol-2-yl)benzenesulfonamide
CID 165355582
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454
N-(5-amino-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 43327268
N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide
CID 167803711
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
5-methoxy-N-prop-2-ynyl-1,3-benzothiazol-2-amine
CID 45077219

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 121004629) is 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide is COc1ccc2sc(NS(=O)(=O)c3ccc(N)cc3)nc2c1.
What is the InChIKey of 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is SZJMMRWGVORKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-20-10-4-7-13-12(8-10)16-14(21-13)17-22(18,19)11-5-2-9(15)3-6-11/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 335.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 121004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).