1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

C12H16N2O2S — CID 54947305

IUPAC1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESC#Cc1cccc(NS(=O)(=O)N(C)C(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-5-11-7-6-8-12(9-11)13-17(15,16)14(4)10(2)3/h1,6-10,13H,2-4H3
InChIKeyAGPQRDXVPOKXOR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.66
Rot. Bonds4

About 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (PubChem CID 54947305) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
PubChem CID54947305
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESC#Cc1cccc(NS(=O)(=O)N(C)C(C)C)c1
InChIInChI=1S/C12H16N2O2S/c1-5-11-7-6-8-12(9-11)13-17(15,16)14(4)10(2)3/h1,6-10,13H,2-4H3
InChIKeyAGPQRDXVPOKXOR-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene 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

1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947831
1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene
CID 71864814
1-(1-aminoethyl)-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947673
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
2-(3-ethynylanilino)-N,N-dimethylpropanamide
CID 43116515
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
CID 61112716
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
N-(3-ethynylphenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 71890358
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The IUPAC name of 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (CID 54947305) is 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.
What is the SMILES notation for 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The canonical SMILES for 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is C#Cc1cccc(NS(=O)(=O)N(C)C(C)C)c1.
What is the InChIKey of 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The InChIKey is AGPQRDXVPOKXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-5-11-7-6-8-12(9-11)13-17(15,16)14(4)10(2)3/h1,6-10,13H,2-4H3.
What are the key properties of 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene has a molecular weight of 252.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is sourced from PubChem (CID 54947305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).