3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide

C17H18N2O3S — CID 95155706

IUPAC3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
SMILESCC[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H18N2O3S/c1-2-16(20)13-19(15-8-4-3-5-9-15)23(21,22)17-10-6-7-14(11-17)12-18/h3-11,16,20H,2,13H2,1H3/t16-/m0/s1
InChIKeyQBBUUUSBUPGULD-INIZCTEOSA-N
MW330.41 g/mol
LogP2.52
Rot. Bonds6

About 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide

3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide (PubChem CID 95155706) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
PubChem CID95155706
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
SMILESCC[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H18N2O3S/c1-2-16(20)13-19(15-8-4-3-5-9-15)23(21,22)17-10-6-7-14(11-17)12-18/h3-11,16,20H,2,13H2,1H3/t16-/m0/s1
InChIKeyQBBUUUSBUPGULD-INIZCTEOSA-N
XLogP2.52
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103223799
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
N-[2-(2-chlorophenoxy)ethyl]-3-cyano-N-phenylbenzenesulfonamide
CID 25468270
N-[1-(4-cyanophenyl)ethyl]-N-ethyl-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 55592196
N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide
CID 45351359
3-cyano-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269699
2-(N-(3-cyanophenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26564864
N-[3-(diethylamino)-2-hydroxypropyl]-N-phenylnaphthalene-2-sulfonamide
CID 2915137
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide (CID 95155706) is 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide is CC[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide?
The InChIKey is QBBUUUSBUPGULD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-16(20)13-19(15-8-4-3-5-9-15)23(21,22)17-10-6-7-14(11-17)12-18/h3-11,16,20H,2,13H2,1H3/t16-/m0/s1.
What are the key properties of 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide?
3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 95155706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).