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

C13H18N2O3S — CID 114812002

IUPAC3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCCNS(=O)(=O)Nc1ccc(C#CCO)cc1CC
InChIInChI=1S/C13H18N2O3S/c1-3-12-10-11(6-5-9-16)7-8-13(12)15-19(17,18)14-4-2/h7-8,10,14-16H,3-4,9H2,1-2H3
InChIKeyLFIBUXHBKJWEIK-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.86
Rot. Bonds5

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

3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114812002) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114812002
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCCNS(=O)(=O)Nc1ccc(C#CCO)cc1CC
InChIInChI=1S/C13H18N2O3S/c1-3-12-10-11(6-5-9-16)7-8-13(12)15-19(17,18)14-4-2/h7-8,10,14-16H,3-4,9H2,1-2H3
InChIKeyLFIBUXHBKJWEIK-UHFFFAOYSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.86
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-(propylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812000
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361534
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
3-[2-(ethylsulfamoylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 102821654
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81287490
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81292049
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpentanamide
CID 81292394
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114812002) is 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol is CCNS(=O)(=O)Nc1ccc(C#CCO)cc1CC.
What is the InChIKey of 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is LFIBUXHBKJWEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-12-10-11(6-5-9-16)7-8-13(12)15-19(17,18)14-4-2/h7-8,10,14-16H,3-4,9H2,1-2H3.
What are the key properties of 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 282.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114812002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).