N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide

C15H19NO3S — CID 102327104

IUPACN-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC#CC2(O)CCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-13-5-7-14(8-6-13)20(18,19)16(2)12-4-11-15(17)9-3-10-15/h5-8,17H,3,9-10,12H2,1-2H3
InChIKeyIJLABCOFYDGLGL-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.53
Rot. Bonds3

About N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide

N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 102327104) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
PubChem CID102327104
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC NameN-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC#CC2(O)CCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-13-5-7-14(8-6-13)20(18,19)16(2)12-4-11-15(17)9-3-10-15/h5-8,17H,3,9-10,12H2,1-2H3
InChIKeyIJLABCOFYDGLGL-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopenten-1-yl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide
CID 134855796
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114760033
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829
N-[1-(aminomethyl)cyclopentyl]-N,4-dimethylbenzenesulfonamide
CID 62008627
1-[methyl-(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 22179814
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
CID 122141769
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
1-[3-(4-methylphenoxy)prop-1-ynyl]cyclopentan-1-ol
CID 45098115
N-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 101480018
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-(1-hydroxy-2,3-dihydroinden-1-yl)-N,4-dimethylbenzenesulfonamide
CID 19357623

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide (CID 102327104) is N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC#CC2(O)CCC2)cc1.
What is the InChIKey of N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is IJLABCOFYDGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-13-5-7-14(8-6-13)20(18,19)16(2)12-4-11-15(17)9-3-10-15/h5-8,17H,3,9-10,12H2,1-2H3.
What are the key properties of N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide?
N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxycyclobutyl)prop-2-ynyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 102327104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).