1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene

C18H21N3O3S — CID 22176586

IUPAC1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene
SMILESCN(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-18(22,13-20-25(23,24)21(2)3)17-10-8-16(9-11-17)15-6-4-14(12-19)5-7-15/h4-11,20,22H,13H2,1-3H3
InChIKeyNPKWQKMLBSPJKH-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.83
Rot. Bonds6

About 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene

1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene (PubChem CID 22176586) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene.

Molecular Properties

Compound Name1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene
PubChem CID22176586
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene
SMILESCN(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-18(22,13-20-25(23,24)21(2)3)17-10-8-16(9-11-17)15-6-4-14(12-19)5-7-15/h4-11,20,22H,13H2,1-3H3
InChIKeyNPKWQKMLBSPJKH-UHFFFAOYSA-N
XLogP1.83
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716
4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile
CID 142025629
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
[4-(4-cyanophenyl)phenyl]sulfamic acid
CID 101234678
1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
CID 106252836
4-cyano-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63866133
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene?
The IUPAC name of 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene (CID 22176586) is 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene.
What is the SMILES notation for 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene?
The canonical SMILES for 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene is CN(C)S(=O)(=O)NCC(C)(O)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene?
The InChIKey is NPKWQKMLBSPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(22,13-20-25(23,24)21(2)3)17-10-8-16(9-11-17)15-6-4-14(12-19)5-7-15/h4-11,20,22H,13H2,1-3H3.
What are the key properties of 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene?
1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene has a molecular weight of 359.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-[4-[1-(dimethylsulfamoylamino)-2-hydroxypropan-2-yl]phenyl]benzene is sourced from PubChem (CID 22176586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).