[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate

C26H26Cl2N2O7S — CID 57401589

IUPAC[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(Cl)c1)CC(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C26H26Cl2N2O7S/c1-26(2,3)36-25(31)29(16-18-12-13-22(27)23(28)14-18)17-24(19-8-5-4-6-9-19)37-38(34,35)21-11-7-10-20(15-21)30(32)33/h4-15,24H,16-17H2,1-3H3
InChIKeyZLZIDPIFIIHFJI-UHFFFAOYSA-N
MW581.47 g/mol
LogP6.79
Rot. Bonds9

About [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate

[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate (PubChem CID 57401589) has the molecular formula C26H26Cl2N2O7S and a molecular weight of 581.47 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate
PubChem CID57401589
Molecular FormulaC26H26Cl2N2O7S
Molecular Weight581.47 g/mol
Exact Mass580.08
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(Cl)c1)CC(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C26H26Cl2N2O7S/c1-26(2,3)36-25(31)29(16-18-12-13-22(27)23(28)14-18)17-24(19-8-5-4-6-9-19)37-38(34,35)21-11-7-10-20(15-21)30(32)33/h4-15,24H,16-17H2,1-3H3
InChIKeyZLZIDPIFIIHFJI-UHFFFAOYSA-N
XLogP6.79
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
CID 91549519
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207053
tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 175609491
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585373
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125096478
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
phenacyl 3-nitrobenzenesulfonate
CID 71336544

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate (CID 57401589) is [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)c(Cl)c1)CC(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate?
The InChIKey is ZLZIDPIFIIHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O7S/c1-26(2,3)36-25(31)29(16-18-12-13-22(27)23(28)14-18)17-24(19-8-5-4-6-9-19)37-38(34,35)21-11-7-10-20(15-21)30(32)33/h4-15,24H,16-17H2,1-3H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate?
[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate has a molecular weight of 581.47 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 57401589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).