1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C27H30N2O5S — CID 159855045

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1.[H][H]
InChIInChI=1S/C27H28N2O5S.H2/c1-18-4-10-22(15-23(18)20-7-5-19(6-8-20)16-29(2)35(3,31)32)28-26(30)27(12-13-27)21-9-11-24-25(14-21)34-17-33-24;/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,30);1H
InChIKeyNQKOZFLWZWANEE-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.70
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159855045) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID159855045
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1.[H][H]
InChIInChI=1S/C27H28N2O5S.H2/c1-18-4-10-22(15-23(18)20-7-5-19(6-8-20)16-29(2)35(3,31)32)28-26(30)27(12-13-27)21-9-11-24-25(14-21)34-17-33-24;/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,30);1H
InChIKeyNQKOZFLWZWANEE-UHFFFAOYSA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157179186
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206480
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-2-hydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161498124
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157172094
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158764288

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159855045) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1.[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is NQKOZFLWZWANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S.H2/c1-18-4-10-22(15-23(18)20-7-5-19(6-8-20)16-29(2)35(3,31)32)28-26(30)27(12-13-27)21-9-11-24-25(14-21)34-17-33-24;/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,28,30);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 494.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159855045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).