N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide

C12H21NO2S — CID 71010443

IUPACN-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)C1C=CC(C)=CC1
InChIInChI=1S/C12H21NO2S/c1-4-5-10-13(3)16(14,15)12-8-6-11(2)7-9-12/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyHPMPSAPLMOAFSB-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.32
Rot. Bonds5

About N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide

N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 71010443) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID71010443
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)C1C=CC(C)=CC1
InChIInChI=1S/C12H21NO2S/c1-4-5-10-13(3)16(14,15)12-8-6-11(2)7-9-12/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyHPMPSAPLMOAFSB-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide (CID 71010443) is N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide is CCCCN(C)S(=O)(=O)C1C=CC(C)=CC1.
What is the InChIKey of N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is HPMPSAPLMOAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-4-5-10-13(3)16(14,15)12-8-6-11(2)7-9-12/h6-8,12H,4-5,9-10H2,1-3H3.
What are the key properties of N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide?
N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 243.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,4-dimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 71010443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).