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

C14H18N2O3S — CID 114811831

IUPAC3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol
SMILESCC(NS(=O)(=O)NC1CC1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O3S/c1-11(15-20(18,19)16-14-8-9-14)13-6-4-12(5-7-13)3-2-10-17/h4-7,11,14-17H,8-10H2,1H3
InChIKeyZINNGCKCYDEBBY-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.68
Rot. Bonds5

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

3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol (PubChem CID 114811831) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol
PubChem CID114811831
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol
SMILESCC(NS(=O)(=O)NC1CC1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O3S/c1-11(15-20(18,19)16-14-8-9-14)13-6-4-12(5-7-13)3-2-10-17/h4-7,11,14-17H,8-10H2,1H3
InChIKeyZINNGCKCYDEBBY-UHFFFAOYSA-N
XLogP0.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol (CID 114811831) is 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol is CC(NS(=O)(=O)NC1CC1)c1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is ZINNGCKCYDEBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11(15-20(18,19)16-14-8-9-14)13-6-4-12(5-7-13)3-2-10-17/h4-7,11,14-17H,8-10H2,1H3.
What are the key properties of 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol?
3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 294.38 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(cyclopropylsulfamoylamino)ethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114811831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).