N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide

C13H16ClNO4S — CID 81280257

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C13H16ClNO4S/c1-19-8-3-9-20(17,18)15-13-10-12(14)6-5-11(13)4-2-7-16/h5-6,10,15-16H,3,7-9H2,1H3
InChIKeyGECURHGCQFHRJR-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.46
Rot. Bonds6

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide (PubChem CID 81280257) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
PubChem CID81280257
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C13H16ClNO4S/c1-19-8-3-9-20(17,18)15-13-10-12(14)6-5-11(13)4-2-7-16/h5-6,10,15-16H,3,7-9H2,1H3
InChIKeyGECURHGCQFHRJR-UHFFFAOYSA-N
XLogP1.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
4-chloro-N-(5-chloro-2-cyanophenyl)butane-1-sulfonamide
CID 116815564
4,4,4-trifluoro-N-[2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 83048442
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide (CID 81280257) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is GECURHGCQFHRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-8-3-9-20(17,18)15-13-10-12(14)6-5-11(13)4-2-7-16/h5-6,10,15-16H,3,7-9H2,1H3.
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 317.79 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 81280257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).