[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate

C37H38N2O10S2 — CID 168899407

IUPAC[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(C(=O)N3Cc4cccc([N+](=O)[O-])c4C3)c(OCC3CCCCC3)c2C)cc1
InChIInChI=1S/C37H38N2O10S2/c1-24-12-16-29(17-13-24)50(43,44)48-33-20-34(49-51(45,46)30-18-14-25(2)15-19-30)35(36(26(33)3)47-23-27-8-5-4-6-9-27)37(40)38-21-28-10-7-11-32(39(41)42)31(28)22-38/h7,10-20,27H,4-6,8-9,21-23H2,1-3H3
InChIKeyRRGVQNPJWRAAPP-UHFFFAOYSA-N
MW734.85 g/mol
LogP7.17
Rot. Bonds11

About [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate

[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 168899407) has the molecular formula C37H38N2O10S2 and a molecular weight of 734.85 g/mol. Its IUPAC name is [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate
PubChem CID168899407
Molecular FormulaC37H38N2O10S2
Molecular Weight734.85 g/mol
Exact Mass734.20
IUPAC Name[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(C(=O)N3Cc4cccc([N+](=O)[O-])c4C3)c(OCC3CCCCC3)c2C)cc1
InChIInChI=1S/C37H38N2O10S2/c1-24-12-16-29(17-13-24)50(43,44)48-33-20-34(49-51(45,46)30-18-14-25(2)15-19-30)35(36(26(33)3)47-23-27-8-5-4-6-9-27)37(40)38-21-28-10-7-11-32(39(41)42)31(28)22-38/h7,10-20,27H,4-6,8-9,21-23H2,1-3H3
InChIKeyRRGVQNPJWRAAPP-UHFFFAOYSA-N
XLogP7.17
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate 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-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate
CID 4018368
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
CID 46028932
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate (CID 168899407) is [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(C(=O)N3Cc4cccc([N+](=O)[O-])c4C3)c(OCC3CCCCC3)c2C)cc1.
What is the InChIKey of [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is RRGVQNPJWRAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O10S2/c1-24-12-16-29(17-13-24)50(43,44)48-33-20-34(49-51(45,46)30-18-14-25(2)15-19-30)35(36(26(33)3)47-23-27-8-5-4-6-9-27)37(40)38-21-28-10-7-11-32(39(41)42)31(28)22-38/h7,10-20,27H,4-6,8-9,21-23H2,1-3H3.
What are the key properties of [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate?
[3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 734.85 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylmethoxy)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-(4-nitro-1,3-dihydroisoindole-2-carbonyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168899407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).