methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate

C30H26N2O10S2 — CID 171353983

IUPACmethyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(NC(=O)Oc2ccccc2)ccc1/C=C/c1ccc(NC(=O)Oc2ccccc2)cc1S(=O)(=O)OC
InChIInChI=1S/C30H26N2O10S2/c1-39-43(35,36)27-19-23(31-29(33)41-25-9-5-3-6-10-25)17-15-21(27)13-14-22-16-18-24(20-28(22)44(37,38)40-2)32-30(34)42-26-11-7-4-8-12-26/h3-20H,1-2H3,(H,31,33)(H,32,34)/b14-13+
InChIKeyAPVFGQBHGWFIFM-BUHFOSPRSA-N
MW638.68 g/mol
LogP5.75
Rot. Bonds10

About methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate

methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate (PubChem CID 171353983) has the molecular formula C30H26N2O10S2 and a molecular weight of 638.68 g/mol. Its IUPAC name is methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate
PubChem CID171353983
Molecular FormulaC30H26N2O10S2
Molecular Weight638.68 g/mol
Exact Mass638.10
IUPAC Namemethyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(NC(=O)Oc2ccccc2)ccc1/C=C/c1ccc(NC(=O)Oc2ccccc2)cc1S(=O)(=O)OC
InChIInChI=1S/C30H26N2O10S2/c1-39-43(35,36)27-19-23(31-29(33)41-25-9-5-3-6-10-25)17-15-21(27)13-14-22-16-18-24(20-28(22)44(37,38)40-2)32-30(34)42-26-11-7-4-8-12-26/h3-20H,1-2H3,(H,31,33)(H,32,34)/b14-13+
InChIKeyAPVFGQBHGWFIFM-BUHFOSPRSA-N
XLogP5.75
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate with MolForge

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Related Compounds

phenyl N-(3-hydroxy-4-methoxyphenyl)carbamate
CID 60637496
phenyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 61215909
phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
phenyl N-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]carbamate
CID 86679381
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
phenyl N-(4-iodophenyl)carbamate
CID 73442286
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate?
The IUPAC name of methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate (CID 171353983) is methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate.
What is the SMILES notation for methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate?
The canonical SMILES for methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate is COS(=O)(=O)c1cc(NC(=O)Oc2ccccc2)ccc1/C=C/c1ccc(NC(=O)Oc2ccccc2)cc1S(=O)(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate?
The InChIKey is APVFGQBHGWFIFM-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H26N2O10S2/c1-39-43(35,36)27-19-23(31-29(33)41-25-9-5-3-6-10-25)17-15-21(27)13-14-22-16-18-24(20-28(22)44(37,38)40-2)32-30(34)42-26-11-7-4-8-12-26/h3-20H,1-2H3,(H,31,33)(H,32,34)/b14-13+.
What are the key properties of methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate?
methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate has a molecular weight of 638.68 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate is sourced from PubChem (CID 171353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).