N-butyl-N-methylhepta-2,4-diene-3-sulfonamide

C12H23NO2S — CID 91617053

IUPACN-butyl-N-methylhepta-2,4-diene-3-sulfonamide
SMILESCC=C(C=CCC)S(=O)(=O)N(C)CCCC
InChIInChI=1S/C12H23NO2S/c1-5-8-10-12(7-3)16(14,15)13(4)11-9-6-2/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeySRHSADJNMYALRB-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.92
Rot. Bonds7

About N-butyl-N-methylhepta-2,4-diene-3-sulfonamide

N-butyl-N-methylhepta-2,4-diene-3-sulfonamide (PubChem CID 91617053) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-butyl-N-methylhepta-2,4-diene-3-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methylhepta-2,4-diene-3-sulfonamide
PubChem CID91617053
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-butyl-N-methylhepta-2,4-diene-3-sulfonamide
SMILESCC=C(C=CCC)S(=O)(=O)N(C)CCCC
InChIInChI=1S/C12H23NO2S/c1-5-8-10-12(7-3)16(14,15)13(4)11-9-6-2/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeySRHSADJNMYALRB-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylhepta-2,4-diene-3-sulfonamide?
The IUPAC name of N-butyl-N-methylhepta-2,4-diene-3-sulfonamide (CID 91617053) is N-butyl-N-methylhepta-2,4-diene-3-sulfonamide.
What is the SMILES notation for N-butyl-N-methylhepta-2,4-diene-3-sulfonamide?
The canonical SMILES for N-butyl-N-methylhepta-2,4-diene-3-sulfonamide is CC=C(C=CCC)S(=O)(=O)N(C)CCCC.
What is the InChIKey of N-butyl-N-methylhepta-2,4-diene-3-sulfonamide?
The InChIKey is SRHSADJNMYALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-8-10-12(7-3)16(14,15)13(4)11-9-6-2/h7-8,10H,5-6,9,11H2,1-4H3.
What are the key properties of N-butyl-N-methylhepta-2,4-diene-3-sulfonamide?
N-butyl-N-methylhepta-2,4-diene-3-sulfonamide has a molecular weight of 245.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylhepta-2,4-diene-3-sulfonamide is sourced from PubChem (CID 91617053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).