4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

C14H20N2O3S — CID 106919760

IUPAC4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCCO)C(C)C)ccc1C#N
InChIInChI=1S/C14H20N2O3S/c1-11(2)16(7-4-8-17)20(18,19)14-6-5-13(10-15)12(3)9-14/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyPRPIPDKPEPCAOV-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.65
Rot. Bonds6

About 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 106919760) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID106919760
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCCO)C(C)C)ccc1C#N
InChIInChI=1S/C14H20N2O3S/c1-11(2)16(7-4-8-17)20(18,19)14-6-5-13(10-15)12(3)9-14/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyPRPIPDKPEPCAOV-UHFFFAOYSA-N
XLogP1.65
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
CID 106831548
4-cyano-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106833094
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 115329913
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106833221
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (CID 106919760) is 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CCCO)C(C)C)ccc1C#N.
What is the InChIKey of 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PRPIPDKPEPCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)16(7-4-8-17)20(18,19)14-6-5-13(10-15)12(3)9-14/h5-6,9,11,17H,4,7-8H2,1-3H3.
What are the key properties of 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106919760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).