4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

C22H35N3O4S — CID 3244467

IUPAC4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1
InChIInChI=1S/C22H35N3O4S/c1-18-3-9-21(10-4-18)30(27,28)24-17-19-5-7-20(8-6-19)22(26)23-11-2-12-25-13-15-29-16-14-25/h3-4,9-10,19-20,24H,2,5-8,11-17H2,1H3,(H,23,26)
InChIKeyORPBZUNXBMSFHU-UHFFFAOYSA-N
MW437.61 g/mol
LogP1.92
Rot. Bonds9

About 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (PubChem CID 3244467) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
PubChem CID3244467
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1
InChIInChI=1S/C22H35N3O4S/c1-18-3-9-21(10-4-18)30(27,28)24-17-19-5-7-20(8-6-19)22(26)23-11-2-12-25-13-15-29-16-14-25/h3-4,9-10,19-20,24H,2,5-8,11-17H2,1H3,(H,23,26)
InChIKeyORPBZUNXBMSFHU-UHFFFAOYSA-N
XLogP1.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (CID 3244467) is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The InChIKey is ORPBZUNXBMSFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-18-3-9-21(10-4-18)30(27,28)24-17-19-5-7-20(8-6-19)22(26)23-11-2-12-25-13-15-29-16-14-25/h3-4,9-10,19-20,24H,2,5-8,11-17H2,1H3,(H,23,26).
What are the key properties of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3244467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).