4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

C12H16N4O2S2 — CID 82898098

IUPAC4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCc2csc(C)n2)c1
InChIInChI=1S/C12H16N4O2S2/c1-8-16-9(7-19-8)6-15-12-5-10(3-4-11(12)13)20(17,18)14-2/h3-5,7,14-15H,6,13H2,1-2H3
InChIKeyVMEVOLPIGJCDQO-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.55
Rot. Bonds5

About 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 82898098) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
PubChem CID82898098
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCc2csc(C)n2)c1
InChIInChI=1S/C12H16N4O2S2/c1-8-16-9(7-19-8)6-15-12-5-10(3-4-11(12)13)20(17,18)14-2/h3-5,7,14-15H,6,13H2,1-2H3
InChIKeyVMEVOLPIGJCDQO-UHFFFAOYSA-N
XLogP1.55
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
N-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 43742551
4-amino-N-methyl-3-(1,2-oxazol-3-ylmethylamino)benzenesulfonamide
CID 82900736
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
4-amino-N-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 82901841
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
4-amino-3-[(5-ethylthiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106007379
5-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106036210
4-amino-N-methyl-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 82901368
4-amino-N-methyl-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393414
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
CID 82900167

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (CID 82898098) is 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(NCc2csc(C)n2)c1.
What is the InChIKey of 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is VMEVOLPIGJCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8-16-9(7-19-8)6-15-12-5-10(3-4-11(12)13)20(17,18)14-2/h3-5,7,14-15H,6,13H2,1-2H3.
What are the key properties of 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 82898098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).