5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide

C13H16ClNO2S — CID 91372896

IUPAC5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C1=CC=C=C(Cl)C=C1
InChIInChI=1S/C13H16ClNO2S/c14-11-5-4-8-13(10-9-11)18(16,17)15-12-6-2-1-3-7-12/h4,8-10,12,15H,1-3,6-7H2
InChIKeyMQPCBXGDBZXQRY-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.97
Rot. Bonds3

About 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide

5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide (PubChem CID 91372896) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide
PubChem CID91372896
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C1=CC=C=C(Cl)C=C1
InChIInChI=1S/C13H16ClNO2S/c14-11-5-4-8-13(10-9-11)18(16,17)15-12-6-2-1-3-7-12/h4,8-10,12,15H,1-3,6-7H2
InChIKeyMQPCBXGDBZXQRY-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide?
The IUPAC name of 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide (CID 91372896) is 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide.
What is the SMILES notation for 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide?
The canonical SMILES for 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide is O=S(=O)(NC1CCCCC1)C1=CC=C=C(Cl)C=C1.
What is the InChIKey of 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide?
The InChIKey is MQPCBXGDBZXQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-11-5-4-8-13(10-9-11)18(16,17)15-12-6-2-1-3-7-12/h4,8-10,12,15H,1-3,6-7H2.
What are the key properties of 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide?
5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide has a molecular weight of 285.80 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclohexylcyclohepta-1,3,4,6-tetraene-1-sulfonamide is sourced from PubChem (CID 91372896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).