N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide

C22H26N2O5S — CID 53110526

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)24-18-8-6-17(7-9-18)22(11-3-2-4-12-22)21(25)23-14-16-5-10-19-20(13-16)29-15-28-19/h5-10,13,24H,2-4,11-12,14-15H2,1H3,(H,23,25)
InChIKeyFOTZLJWUIUMREJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.31
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide (PubChem CID 53110526) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
PubChem CID53110526
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)24-18-8-6-17(7-9-18)22(11-3-2-4-12-22)21(25)23-14-16-5-10-19-20(13-16)29-15-28-19/h5-10,13,24H,2-4,11-12,14-15H2,1H3,(H,23,25)
InChIKeyFOTZLJWUIUMREJ-UHFFFAOYSA-N
XLogP3.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-[4-(methanesulfonamido)phenyl]-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 53110672
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
CID 166194047
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726
1-[4-(methanesulfonamido)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 53110671
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
N-butan-2-yl-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 53110461
1-[4-(ethylsulfonylamino)phenyl]-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 53110686
N-[(4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55451108
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide (CID 53110526) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide is CS(=O)(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide?
The InChIKey is FOTZLJWUIUMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-30(26,27)24-18-8-6-17(7-9-18)22(11-3-2-4-12-22)21(25)23-14-16-5-10-19-20(13-16)29-15-28-19/h5-10,13,24H,2-4,11-12,14-15H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 53110526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).