N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

C17H21N3O3S — CID 136575072

IUPACN-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1N1CCC(C(C)O)C1
InChIInChI=1S/C17H21N3O3S/c1-4-12(2)19-24(22,23)17-6-5-14(10-18)9-16(17)20-8-7-15(11-20)13(3)21/h1,5-6,9,12-13,15,19,21H,7-8,11H2,2-3H3
InChIKeySYHBULSZOSDJSU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.07
Rot. Bonds5

About N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide

N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 136575072) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID136575072
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1N1CCC(C(C)O)C1
InChIInChI=1S/C17H21N3O3S/c1-4-12(2)19-24(22,23)17-6-5-14(10-18)9-16(17)20-8-7-15(11-20)13(3)21/h1,5-6,9,12-13,15,19,21H,7-8,11H2,2-3H3
InChIKeySYHBULSZOSDJSU-UHFFFAOYSA-N
XLogP1.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.07
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

N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 115966620
N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
CID 136575063
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
2-chloro-4-cyano-N-(1-cyclopropylethyl)benzenesulfonamide
CID 103988900
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-methylpyridine-4-carbonitrile
CID 114766561
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 110019041

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 136575072) is N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is C#CC(C)NS(=O)(=O)c1ccc(C#N)cc1N1CCC(C(C)O)C1.
What is the InChIKey of N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is SYHBULSZOSDJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-12(2)19-24(22,23)17-6-5-14(10-18)9-16(17)20-8-7-15(11-20)13(3)21/h1,5-6,9,12-13,15,19,21H,7-8,11H2,2-3H3.
What are the key properties of N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide?
N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 136575072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).