4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide

C16H23N3O3S — CID 136575090

IUPAC4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(C#N)cc2NCCCO)CC1
InChIInChI=1S/C16H23N3O3S/c1-2-16(6-7-16)12-19-23(21,22)15-5-4-13(11-17)10-14(15)18-8-3-9-20/h4-5,10,18-20H,2-3,6-9,12H2,1H3
InChIKeyLIKUVUNUWIHYIS-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.82
Rot. Bonds9

About 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide

4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide (PubChem CID 136575090) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide
PubChem CID136575090
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(C#N)cc2NCCCO)CC1
InChIInChI=1S/C16H23N3O3S/c1-2-16(6-7-16)12-19-23(21,22)15-5-4-13(11-17)10-14(15)18-8-3-9-20/h4-5,10,18-20H,2-3,6-9,12H2,1H3
InChIKeyLIKUVUNUWIHYIS-UHFFFAOYSA-N
XLogP1.82
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-cyano-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 104919307
4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
3-(3-hydroxypropylamino)-4-methylsulfanylbenzonitrile
CID 75482311
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 114755919
4-cyano-N-cyclopentyl-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575021
5-cyano-2-methyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743788
N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
CID 119998644
2-N-[(1-ethylcyclopropyl)methyl]benzene-1,2-disulfonamide
CID 114101616
N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
CID 136575063

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide (CID 136575090) is 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide is CCC1(CNS(=O)(=O)c2ccc(C#N)cc2NCCCO)CC1.
What is the InChIKey of 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide?
The InChIKey is LIKUVUNUWIHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-2-16(6-7-16)12-19-23(21,22)15-5-4-13(11-17)10-14(15)18-8-3-9-20/h4-5,10,18-20H,2-3,6-9,12H2,1H3.
What are the key properties of 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide?
4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide is sourced from PubChem (CID 136575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).