4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide

C22H26N2O5S — CID 3243047

IUPAC4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O5S/c25-22(23-13-17-8-11-20-21(12-17)29-15-28-20)18-9-6-16(7-10-18)14-24-30(26,27)19-4-2-1-3-5-19/h1-5,8,11-12,16,18,24H,6-7,9-10,13-15H2,(H,23,25)
InChIKeyJPMKEAADNGEOIE-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.82
Rot. Bonds7

About 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 3243047) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
PubChem CID3243047
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N2O5S/c25-22(23-13-17-8-11-20-21(12-17)29-15-28-20)18-9-6-16(7-10-18)14-24-30(26,27)19-4-2-1-3-5-19/h1-5,8,11-12,16,18,24H,6-7,9-10,13-15H2,(H,23,25)
InChIKeyJPMKEAADNGEOIE-UHFFFAOYSA-N
XLogP2.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide (CID 3243047) is 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is JPMKEAADNGEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-22(23-13-17-8-11-20-21(12-17)29-15-28-20)18-9-6-16(7-10-18)14-24-30(26,27)19-4-2-1-3-5-19/h1-5,8,11-12,16,18,24H,6-7,9-10,13-15H2,(H,23,25).
What are the key properties of 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3243047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).