4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide

C19H25ClN2O4S — CID 1092707

IUPAC4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H25ClN2O4S/c20-17-7-6-16(19(23)21-9-8-15-4-2-1-3-5-15)14-18(17)27(24,25)22-10-12-26-13-11-22/h4,6-7,14H,1-3,5,8-13H2,(H,21,23)
InChIKeyCJAPLQBDTGDEPR-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.98
Rot. Bonds6

About 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide

4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 1092707) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID1092707
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H25ClN2O4S/c20-17-7-6-16(19(23)21-9-8-15-4-2-1-3-5-15)14-18(17)27(24,25)22-10-12-26-13-11-22/h4,6-7,14H,1-3,5,8-13H2,(H,21,23)
InChIKeyCJAPLQBDTGDEPR-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide (CID 1092707) is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide is O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is CJAPLQBDTGDEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c20-17-7-6-16(19(23)21-9-8-15-4-2-1-3-5-15)14-18(17)27(24,25)22-10-12-26-13-11-22/h4,6-7,14H,1-3,5,8-13H2,(H,21,23).
What are the key properties of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 412.94 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 1092707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).