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

C27H28N4O6S — CID 10098683

IUPACtrans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N4O6S/c28-38(36,37)25-7-2-1-4-22(25)20-12-8-18(9-13-20)16-29-26(32)23-5-3-6-24(23)27(33)30-17-19-10-14-21(15-11-19)31(34)35/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,29,32)(H,30,33)(H2,28,36,37)/t23-,24-/m1/s1
InChIKeyHFVMFXRCNFZKMJ-DNQXCXABSA-N
MW536.61 g/mol
LogP3.26
Rot. Bonds9

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

trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (PubChem CID 10098683) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
PubChem CID10098683
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Nametrans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N4O6S/c28-38(36,37)25-7-2-1-4-22(25)20-12-8-18(9-13-20)16-29-26(32)23-5-3-6-24(23)27(33)30-17-19-10-14-21(15-11-19)31(34)35/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,29,32)(H,30,33)(H2,28,36,37)/t23-,24-/m1/s1
InChIKeyHFVMFXRCNFZKMJ-DNQXCXABSA-N
XLogP3.26
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
(1R)-1-N-[(4-bromophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837017
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
trans-(1R,2R)-N-benzyl-2-[3-[4-(2-sulfamoylphenyl)phenyl]propanoyl]cyclopentane-1-carboxamide
CID 58290809
1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 162579334
(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
CID 142837085
trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837082
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
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (CID 10098683) is trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The InChIKey is HFVMFXRCNFZKMJ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H28N4O6S/c28-38(36,37)25-7-2-1-4-22(25)20-12-8-18(9-13-20)16-29-26(32)23-5-3-6-24(23)27(33)30-17-19-10-14-21(15-11-19)31(34)35/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,29,32)(H,30,33)(H2,28,36,37)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide has a molecular weight of 536.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 10098683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).