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

C12H16N4O2S2 — CID 115992574

IUPAC2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
SMILESCc1nc(CN(C)c2cccc(S(N)(=O)=O)c2N)cs1
InChIInChI=1S/C12H16N4O2S2/c1-8-15-9(7-19-8)6-16(2)10-4-3-5-11(12(10)13)20(14,17)18/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18)
InChIKeyNJVJJMDKQPXYLR-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.32
Rot. Bonds4

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

2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide (PubChem CID 115992574) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
PubChem CID115992574
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
SMILESCc1nc(CN(C)c2cccc(S(N)(=O)=O)c2N)cs1
InChIInChI=1S/C12H16N4O2S2/c1-8-15-9(7-19-8)6-16(2)10-4-3-5-11(12(10)13)20(14,17)18/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18)
InChIKeyNJVJJMDKQPXYLR-UHFFFAOYSA-N
XLogP1.32
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.32
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

3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
CID 63062920
5-amino-N-methyl-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 103286941
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 82003657
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
2-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62157082
2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 107115943
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide (CID 115992574) is 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide is Cc1nc(CN(C)c2cccc(S(N)(=O)=O)c2N)cs1.
What is the InChIKey of 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide?
The InChIKey is NJVJJMDKQPXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8-15-9(7-19-8)6-16(2)10-4-3-5-11(12(10)13)20(14,17)18/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18).
What are the key properties of 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide?
2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 115992574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).