1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide

C10H17NO4S — CID 139712464

IUPAC1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide
SMILESCCOC1=CCC(OCC)(S(N)(=O)=O)C=C1
InChIInChI=1S/C10H17NO4S/c1-3-14-9-5-7-10(8-6-9,15-4-2)16(11,12)13/h5-7H,3-4,8H2,1-2H3,(H2,11,12,13)
InChIKeyPEACLDOCPZGZKF-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.89
Rot. Bonds5

About 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide

1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide (PubChem CID 139712464) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide
PubChem CID139712464
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide
SMILESCCOC1=CCC(OCC)(S(N)(=O)=O)C=C1
InChIInChI=1S/C10H17NO4S/c1-3-14-9-5-7-10(8-6-9,15-4-2)16(11,12)13/h5-7H,3-4,8H2,1-2H3,(H2,11,12,13)
InChIKeyPEACLDOCPZGZKF-UHFFFAOYSA-N
XLogP0.89
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide (CID 139712464) is 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide is CCOC1=CCC(OCC)(S(N)(=O)=O)C=C1.
What is the InChIKey of 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is PEACLDOCPZGZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-14-9-5-7-10(8-6-9,15-4-2)16(11,12)13/h5-7H,3-4,8H2,1-2H3,(H2,11,12,13).
What are the key properties of 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide?
1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxycyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 139712464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).