N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide

C14H15N3O3S — CID 62374468

IUPACN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1C#CCO
InChIInChI=1S/C14H15N3O3S/c1-11-8-13(6-5-12(11)4-3-7-18)16-21(19,20)14-9-17(2)10-15-14/h5-6,8-10,16,18H,7H2,1-2H3
InChIKeyAZFNALDFFNVXQI-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.87
Rot. Bonds3

About N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 62374468) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
PubChem CID62374468
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1C#CCO
InChIInChI=1S/C14H15N3O3S/c1-11-8-13(6-5-12(11)4-3-7-18)16-21(19,20)14-9-17(2)10-15-14/h5-6,8-10,16,18H,7H2,1-2H3
InChIKeyAZFNALDFFNVXQI-UHFFFAOYSA-N
XLogP0.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 62374305
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide
CID 104781031
N-(4-bromo-3,5-dimethylphenyl)-1-methylimidazole-4-sulfonamide
CID 103580445
5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide
CID 60814924
N-(3-cyano-4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62373465
N-(4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 46897919
2-hydroxy-4-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 62375790
N-[4-(bromomethyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 114296733
N-(4-amino-3-chlorophenyl)-1-methylimidazole-4-sulfonamide
CID 55068329
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide (CID 62374468) is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide is Cc1cc(NS(=O)(=O)c2cn(C)cn2)ccc1C#CCO.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is AZFNALDFFNVXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-11-8-13(6-5-12(11)4-3-7-18)16-21(19,20)14-9-17(2)10-15-14/h5-6,8-10,16,18H,7H2,1-2H3.
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide?
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).