3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol

C14H20N2O3S — CID 114816451

IUPAC3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(NS(=O)(=O)NCC(C)C)cc1C#CCO
InChIInChI=1S/C14H20N2O3S/c1-11(2)10-15-20(18,19)16-14-7-6-12(3)13(9-14)5-4-8-17/h6-7,9,11,15-17H,8,10H2,1-3H3
InChIKeyGFMNFVAOTXBDNS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.24
Rot. Bonds5

About 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol

3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114816451) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114816451
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(NS(=O)(=O)NCC(C)C)cc1C#CCO
InChIInChI=1S/C14H20N2O3S/c1-11(2)10-15-20(18,19)16-14-7-6-12(3)13(9-14)5-4-8-17/h6-7,9,11,15-17H,8,10H2,1-3H3
InChIKeyGFMNFVAOTXBDNS-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.24
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

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
CID 63334192
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
4-bromo-3-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114815397
3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812028
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114816389
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopentanesulfonamide
CID 105361521
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114816451) is 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol is Cc1ccc(NS(=O)(=O)NCC(C)C)cc1C#CCO.
What is the InChIKey of 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is GFMNFVAOTXBDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)10-15-20(18,19)16-14-7-6-12(3)13(9-14)5-4-8-17/h6-7,9,11,15-17H,8,10H2,1-3H3.
What are the key properties of 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 296.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114816451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).