N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide

C11H22N2O2S — CID 103521132

IUPACN-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide
SMILESCCCN(CC#N)S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-5-8-13(9-7-12)16(14,15)10-6-11(2,3)4/h5-6,8-10H2,1-4H3
InChIKeyXNPDOHDGVNKSMO-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.99
Rot. Bonds6

About N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide

N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide (PubChem CID 103521132) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide
PubChem CID103521132
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameN-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide
SMILESCCCN(CC#N)S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-5-8-13(9-7-12)16(14,15)10-6-11(2,3)4/h5-6,8-10H2,1-4H3
InChIKeyXNPDOHDGVNKSMO-UHFFFAOYSA-N
XLogP1.99
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3,3-dimethylbutane-1-sulfonamide
CID 11435984
3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide
CID 100763116
N-butyl-N-(3,3-dimethylbutyl)-3-fluoropropane-1-sulfonamide
CID 89281473
N,N-dibutyl-1,1-dicyanomethanesulfonamide
CID 11193690
N-(3,3-dimethylbutyl)-2-methyl-N-propylpropane-1-sulfonamide
CID 18735750
N-(3,3-dimethylbutyl)-3-methyl-N-propylbutane-1-sulfonamide
CID 18735757
N-(3,3-dimethylbutyl)-N-ethylbutane-1-sulfonamide
CID 18735816
N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide
CID 18735817
N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide
CID 18735818
N-(3,3-dimethylbutyl)-2-methyl-N-(2-methylpropyl)propane-1-sulfonamide
CID 18735821
N-(3,3-dimethylbutyl)-3-methyl-N-(2-methylpropyl)butane-1-sulfonamide
CID 18735822
N-(3,3-dimethylbutyl)-N-(2-methylpropyl)butane-1-sulfonamide
CID 18735823

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide?
The IUPAC name of N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide (CID 103521132) is N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide is CCCN(CC#N)S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide?
The InChIKey is XNPDOHDGVNKSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-5-8-13(9-7-12)16(14,15)10-6-11(2,3)4/h5-6,8-10H2,1-4H3.
What are the key properties of N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide?
N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide has a molecular weight of 246.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,3-dimethyl-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 103521132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).