N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C30H36N2O7S — CID 57385284

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(CCCCCCO)S(C)(=O)=O)c1
InChIInChI=1S/C30H36N2O7S/c1-21-8-9-22(2)24(16-21)19-37-28-18-25(31-30(34)23-10-13-27-29(17-23)39-20-38-27)11-12-26(28)32(40(3,35)36)14-6-4-5-7-15-33/h8-13,16-18,33H,4-7,14-15,19-20H2,1-3H3,(H,31,34)
InChIKeyZWRRUGLYQCVNEI-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.18
Rot. Bonds13

About N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 57385284) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID57385284
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(CCCCCCO)S(C)(=O)=O)c1
InChIInChI=1S/C30H36N2O7S/c1-21-8-9-22(2)24(16-21)19-37-28-18-25(31-30(34)23-10-13-27-29(17-23)39-20-38-27)11-12-26(28)32(40(3,35)36)14-6-4-5-7-15-33/h8-13,16-18,33H,4-7,14-15,19-20H2,1-3H3,(H,31,34)
InChIKeyZWRRUGLYQCVNEI-UHFFFAOYSA-N
XLogP5.18
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,5-dimethylphenyl)methoxy]-4-(methanesulfonamido)phenyl]-1,3-benzodioxole-5-carboxamide
CID 57385283
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethylbenzamide
CID 56969934
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113068867
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 26908303
N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053473
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 57385284) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(CCCCCCO)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZWRRUGLYQCVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-21-8-9-22(2)24(16-21)19-37-28-18-25(31-30(34)23-10-13-27-29(17-23)39-20-38-27)11-12-26(28)32(40(3,35)36)14-6-4-5-7-15-33/h8-13,16-18,33H,4-7,14-15,19-20H2,1-3H3,(H,31,34).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 57385284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).