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

C16H21NO3S — CID 63334192

IUPACN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C2CCCCC2)cc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-13-9-10-15(12-14(13)6-5-11-18)17-21(19,20)16-7-3-2-4-8-16/h9-10,12,16-18H,2-4,7-8,11H2,1H3
InChIKeyKBWGJWRMABDWBY-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.41
Rot. Bonds3

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

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide (PubChem CID 63334192) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
PubChem CID63334192
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C2CCCCC2)cc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-13-9-10-15(12-14(13)6-5-11-18)17-21(19,20)16-7-3-2-4-8-16/h9-10,12,16-18H,2-4,7-8,11H2,1H3
InChIKeyKBWGJWRMABDWBY-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide (CID 63334192) is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide is Cc1ccc(NS(=O)(=O)C2CCCCC2)cc1C#CCO.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide?
The InChIKey is KBWGJWRMABDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-13-9-10-15(12-14(13)6-5-11-18)17-21(19,20)16-7-3-2-4-8-16/h9-10,12,16-18H,2-4,7-8,11H2,1H3.
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide is sourced from PubChem (CID 63334192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).