4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide

C11H13N3O5S — CID 126827356

IUPAC4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESC#CC(CO)Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S/c1-3-8(7-15)13-10-5-4-9(20(18,19)12-2)6-11(10)14(16)17/h1,4-6,8,12-13,15H,7H2,2H3
InChIKeyOMJROCDZAGCJDI-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.09
Rot. Bonds6

About 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide

4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 126827356) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID126827356
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESC#CC(CO)Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S/c1-3-8(7-15)13-10-5-4-9(20(18,19)12-2)6-11(10)14(16)17/h1,4-6,8,12-13,15H,7H2,2H3
InChIKeyOMJROCDZAGCJDI-UHFFFAOYSA-N
XLogP-0.09
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide (CID 126827356) is 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide is C#CC(CO)Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OMJROCDZAGCJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-3-8(7-15)13-10-5-4-9(20(18,19)12-2)6-11(10)14(16)17/h1,4-6,8,12-13,15H,7H2,2H3.
What are the key properties of 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 299.31 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 126827356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).