trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

C28H31N3O5S — CID 142837082

IUPACtrans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C28H31N3O5S/c1-36-22-7-4-6-20(16-22)18-31-28(33)25-10-5-9-24(25)27(32)30-17-19-12-14-21(15-13-19)23-8-2-3-11-26(23)37(29,34)35/h2-4,6-8,11-16,24-25H,5,9-10,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m1/s1
InChIKeyYMAQIXAFQFESFN-JWQCQUIFSA-N
MW521.64 g/mol
LogP3.36
Rot. Bonds9

About trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (PubChem CID 142837082) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
PubChem CID142837082
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Nametrans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C28H31N3O5S/c1-36-22-7-4-6-20(16-22)18-31-28(33)25-10-5-9-24(25)27(32)30-17-19-12-14-21(15-13-19)23-8-2-3-11-26(23)37(29,34)35/h2-4,6-8,11-16,24-25H,5,9-10,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m1/s1
InChIKeyYMAQIXAFQFESFN-JWQCQUIFSA-N
XLogP3.36
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
(1R)-1-N-[(4-bromophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837017
trans-(1R,2R)-N-benzyl-2-[3-[4-(2-sulfamoylphenyl)phenyl]propanoyl]cyclopentane-1-carboxamide
CID 58290809
trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10098683
(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
CID 142837085
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148
trans-(1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11467411
cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
CID 142837098
trans-(1R,2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11758140
(2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836969

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (CID 142837082) is trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is COc1cccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The InChIKey is YMAQIXAFQFESFN-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-36-22-7-4-6-20(16-22)18-31-28(33)25-10-5-9-24(25)27(32)30-17-19-12-14-21(15-13-19)23-8-2-3-11-26(23)37(29,34)35/h2-4,6-8,11-16,24-25H,5,9-10,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 142837082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).