4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

C12H16N2O3S — CID 47429866

IUPAC4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-10(9-17-2)8-14-18(15,16)12-5-3-11(7-13)4-6-12/h3-6,10,14H,8-9H2,1-2H3
InChIKeyKYJNZVRZDVAEQG-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.12
Rot. Bonds6

About 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 47429866) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
PubChem CID47429866
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-10(9-17-2)8-14-18(15,16)12-5-3-11(7-13)4-6-12/h3-6,10,14H,8-9H2,1-2H3
InChIKeyKYJNZVRZDVAEQG-UHFFFAOYSA-N
XLogP1.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
4-(3-aminopropyl)-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050722
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
4-cyano-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 60602522
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-cyano-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]benzenesulfonamide
CID 34115245
[2-methyl-3-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
CID 25158928
4-cyano-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169277
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
4-cyano-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 103990185

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (CID 47429866) is 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide is COCC(C)CNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is KYJNZVRZDVAEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10(9-17-2)8-14-18(15,16)12-5-3-11(7-13)4-6-12/h3-6,10,14H,8-9H2,1-2H3.
What are the key properties of 4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.12, 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-methoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 47429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).