3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide

C9H14ClNO3S — CID 70190775

IUPAC3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCOC1C=CC(Cl)=CC1(C)S(N)(=O)=O
InChIInChI=1S/C9H14ClNO3S/c1-3-14-8-5-4-7(10)6-9(8,2)15(11,12)13/h4-6,8H,3H2,1-2H3,(H2,11,12,13)
InChIKeyXISGLEYNUCDILA-UHFFFAOYSA-N
MW251.73 g/mol
LogP1.13
Rot. Bonds3

About 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide

3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 70190775) has the molecular formula C9H14ClNO3S and a molecular weight of 251.73 g/mol. Its IUPAC name is 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID70190775
Molecular FormulaC9H14ClNO3S
Molecular Weight251.73 g/mol
Exact Mass251.04
IUPAC Name3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCOC1C=CC(Cl)=CC1(C)S(N)(=O)=O
InChIInChI=1S/C9H14ClNO3S/c1-3-14-8-5-4-7(10)6-9(8,2)15(11,12)13/h4-6,8H,3H2,1-2H3,(H2,11,12,13)
InChIKeyXISGLEYNUCDILA-UHFFFAOYSA-N
XLogP1.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.73
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide (CID 70190775) is 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide is CCOC1C=CC(Cl)=CC1(C)S(N)(=O)=O.
What is the InChIKey of 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is XISGLEYNUCDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3S/c1-3-14-8-5-4-7(10)6-9(8,2)15(11,12)13/h4-6,8H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide?
3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 251.73 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 70190775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).