4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide

C12H16N4O2S2 — CID 82900255

IUPAC4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
SMILESCc1ncsc1CN(C)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H16N4O2S2/c1-8-12(19-7-15-8)6-16(2)11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18)
InChIKeyKNQRYEAPCYNUHO-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.32
Rot. Bonds4

About 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide

4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide (PubChem CID 82900255) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
PubChem CID82900255
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
SMILESCc1ncsc1CN(C)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H16N4O2S2/c1-8-12(19-7-15-8)6-16(2)11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18)
InChIKeyKNQRYEAPCYNUHO-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide (CID 82900255) is 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide is Cc1ncsc1CN(C)c1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide?
The InChIKey is KNQRYEAPCYNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8-12(19-7-15-8)6-16(2)11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7H,6,13H2,1-2H3,(H2,14,17,18).
What are the key properties of 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide?
4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-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 4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 82900255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).