N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide

C14H18ClNO3S — CID 81281301

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H18ClNO3S/c1-14(2,3)10-20(18,19)16-13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3
InChIKeyIOPYNZGBDBIVLL-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.47
Rot. Bonds3

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide (PubChem CID 81281301) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
PubChem CID81281301
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H18ClNO3S/c1-14(2,3)10-20(18,19)16-13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3
InChIKeyIOPYNZGBDBIVLL-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide
CID 81280588
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
N-(2-chloro-4-hydroxyphenyl)-2,2-dimethylpropane-1-sulfonamide
CID 64786790
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 81280632
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide (CID 81281301) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide is CC(C)(C)CS(=O)(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is IOPYNZGBDBIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-14(2,3)10-20(18,19)16-13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3.
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 315.82 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 81281301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).