4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide

C12H14N4O4S2 — CID 133406249

IUPAC4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCc1nc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C12H14N4O4S2/c1-7-11(15-8(2)21-7)6-14-10-4-3-9(22(13,19)20)5-12(10)16(17)18/h3-5,14H,6H2,1-2H3,(H2,13,19,20)
InChIKeyRQTDSROKYUTLLF-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.93
Rot. Bonds5

About 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide

4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133406249) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID133406249
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC Name4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCc1nc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C12H14N4O4S2/c1-7-11(15-8(2)21-7)6-14-10-4-3-9(22(13,19)20)5-12(10)16(17)18/h3-5,14H,6H2,1-2H3,(H2,13,19,20)
InChIKeyRQTDSROKYUTLLF-UHFFFAOYSA-N
XLogP1.93
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
CID 175280271
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
CID 121415790
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide (CID 133406249) is 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide is Cc1nc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RQTDSROKYUTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-7-11(15-8(2)21-7)6-14-10-4-3-9(22(13,19)20)5-12(10)16(17)18/h3-5,14H,6H2,1-2H3,(H2,13,19,20).
What are the key properties of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide?
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 342.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).