3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol

C12H16N2O3S — CID 114811692

IUPAC3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
SMILESCCNS(=O)(=O)Nc1ccc(C#CCO)cc1C
InChIInChI=1S/C12H16N2O3S/c1-3-13-18(16,17)14-12-7-6-11(5-4-8-15)9-10(12)2/h6-7,9,13-15H,3,8H2,1-2H3
InChIKeyYTPRQUYESFLGKN-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.61
Rot. Bonds4

About 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol

3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol (PubChem CID 114811692) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
PubChem CID114811692
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
SMILESCCNS(=O)(=O)Nc1ccc(C#CCO)cc1C
InChIInChI=1S/C12H16N2O3S/c1-3-13-18(16,17)14-12-7-6-11(5-4-8-15)9-10(12)2/h6-7,9,13-15H,3,8H2,1-2H3
InChIKeyYTPRQUYESFLGKN-UHFFFAOYSA-N
XLogP0.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812002
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
3-[3-ethyl-4-(propylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812000
3-[2-(ethylsulfamoylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 102821654
methyl 2-[[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456844
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-4-sulfonamide
CID 60813412
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol (CID 114811692) is 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol is CCNS(=O)(=O)Nc1ccc(C#CCO)cc1C.
What is the InChIKey of 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol?
The InChIKey is YTPRQUYESFLGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-13-18(16,17)14-12-7-6-11(5-4-8-15)9-10(12)2/h6-7,9,13-15H,3,8H2,1-2H3.
What are the key properties of 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol?
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol has a molecular weight of 268.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114811692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).