N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide

C13H17NO5S — CID 60961983

IUPACN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCO)cc1C#CCO
InChIInChI=1S/C13H17NO5S/c1-14(7-9-16)20(17,18)12-5-6-13(19-2)11(10-12)4-3-8-15/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyCZCJAQKTQZBEOY-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.35
Rot. Bonds5

About N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide

N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 60961983) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
PubChem CID60961983
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameN-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCO)cc1C#CCO
InChIInChI=1S/C13H17NO5S/c1-14(7-9-16)20(17,18)12-5-6-13(19-2)11(10-12)4-3-8-15/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyCZCJAQKTQZBEOY-UHFFFAOYSA-N
XLogP-0.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 60845694
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide (CID 60961983) is N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCO)cc1C#CCO.
What is the InChIKey of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is CZCJAQKTQZBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-14(7-9-16)20(17,18)12-5-6-13(19-2)11(10-12)4-3-8-15/h5-6,10,15-16H,7-9H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 60961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).