3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide

C12H22N2O2S — CID 100763116

IUPAC3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(C1CC1)S(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C12H22N2O2S/c1-10(2)14(11-5-6-11)17(15,16)8-7-12(3,4)9-13/h10-11H,5-8H2,1-4H3
InChIKeyJNEKLQKZMJJTED-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.13
Rot. Bonds6

About 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide

3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide (PubChem CID 100763116) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide
PubChem CID100763116
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(C1CC1)S(=O)(=O)CCC(C)(C)C#N
InChIInChI=1S/C12H22N2O2S/c1-10(2)14(11-5-6-11)17(15,16)8-7-12(3,4)9-13/h10-11H,5-8H2,1-4H3
InChIKeyJNEKLQKZMJJTED-UHFFFAOYSA-N
XLogP2.13
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide?
The IUPAC name of 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide (CID 100763116) is 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide is CC(C)N(C1CC1)S(=O)(=O)CCC(C)(C)C#N.
What is the InChIKey of 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide?
The InChIKey is JNEKLQKZMJJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-10(2)14(11-5-6-11)17(15,16)8-7-12(3,4)9-13/h10-11H,5-8H2,1-4H3.
What are the key properties of 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide?
3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide has a molecular weight of 258.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-cyclopropyl-3-methyl-N-propan-2-ylbutane-1-sulfonamide is sourced from PubChem (CID 100763116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).