4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide

C21H34N2O4S — CID 5323345

IUPAC4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1
InChIInChI=1S/C21H34N2O4S/c1-16(2)27-14-4-13-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-11-5-17(3)6-12-20/h5-6,11-12,16,18-19,23H,4,7-10,13-15H2,1-3H3,(H,22,24)
InChIKeyRVEMLAUWIIIHRF-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.01
Rot. Bonds10

About 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide (PubChem CID 5323345) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide
PubChem CID5323345
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1
InChIInChI=1S/C21H34N2O4S/c1-16(2)27-14-4-13-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-11-5-17(3)6-12-20/h5-6,11-12,16,18-19,23H,4,7-10,13-15H2,1-3H3,(H,22,24)
InChIKeyRVEMLAUWIIIHRF-UHFFFAOYSA-N
XLogP3.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yloxypropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide (CID 5323345) is 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide?
The InChIKey is RVEMLAUWIIIHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-16(2)27-14-4-13-22-21(24)19-9-7-18(8-10-19)15-23-28(25,26)20-11-5-17(3)6-12-20/h5-6,11-12,16,18-19,23H,4,7-10,13-15H2,1-3H3,(H,22,24).
What are the key properties of 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide?
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(3-propan-2-yloxypropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5323345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).