3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide

C23H40BrN3O4S — CID 171400620

IUPAC3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCC(N2CCOCC2)CC1)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1
InChIInChI=1S/C23H40BrN3O4S/c24-18-4-6-20(7-5-18)26-32(29,30)22-3-1-2-17(16-22)23(28)25-19-8-10-21(11-9-19)27-12-14-31-15-13-27/h17-22,26H,1-16H2,(H,25,28)
InChIKeyRYNFQDSPFQQEOD-UHFFFAOYSA-N
MW534.56 g/mol
LogP2.93
Rot. Bonds6

About 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide

3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide (PubChem CID 171400620) has the molecular formula C23H40BrN3O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide
PubChem CID171400620
Molecular FormulaC23H40BrN3O4S
Molecular Weight534.56 g/mol
Exact Mass533.19
IUPAC Name3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCC(N2CCOCC2)CC1)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1
InChIInChI=1S/C23H40BrN3O4S/c24-18-4-6-20(7-5-18)26-32(29,30)22-3-1-2-17(16-22)23(28)25-19-8-10-21(11-9-19)27-12-14-31-15-13-27/h17-22,26H,1-16H2,(H,25,28)
InChIKeyRYNFQDSPFQQEOD-UHFFFAOYSA-N
XLogP2.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide?
The IUPAC name of 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide (CID 171400620) is 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide is O=C(NC1CCC(N2CCOCC2)CC1)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1.
What is the InChIKey of 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide?
The InChIKey is RYNFQDSPFQQEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BrN3O4S/c24-18-4-6-20(7-5-18)26-32(29,30)22-3-1-2-17(16-22)23(28)25-19-8-10-21(11-9-19)27-12-14-31-15-13-27/h17-22,26H,1-16H2,(H,25,28).
What are the key properties of 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide?
3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromocyclohexyl)sulfamoyl]-N-(4-morpholin-4-ylcyclohexyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).