[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

C41H32N4O8S2 — CID 155661475

IUPAC[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1c(NC(=O)Nc2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cccc1NC(=O)Nc1cccc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C41H32N4O8S2/c1-27-36(44-40(46)42-30-15-8-17-32(25-30)52-54(48,49)38-23-6-13-28-11-2-4-19-34(28)38)21-10-22-37(27)45-41(47)43-31-16-9-18-33(26-31)53-55(50,51)39-24-7-14-29-12-3-5-20-35(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyUDEUYRNIAGHQDO-UHFFFAOYSA-N
MW772.86 g/mol
LogP9.12
Rot. Bonds10

About [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (PubChem CID 155661475) has the molecular formula C41H32N4O8S2 and a molecular weight of 772.86 g/mol. Its IUPAC name is [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
PubChem CID155661475
Molecular FormulaC41H32N4O8S2
Molecular Weight772.86 g/mol
Exact Mass772.17
IUPAC Name[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1c(NC(=O)Nc2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cccc1NC(=O)Nc1cccc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C41H32N4O8S2/c1-27-36(44-40(46)42-30-15-8-17-32(25-30)52-54(48,49)38-23-6-13-28-11-2-4-19-34(28)38)21-10-22-37(27)45-41(47)43-31-16-9-18-33(26-31)53-55(50,51)39-24-7-14-29-12-3-5-20-35(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyUDEUYRNIAGHQDO-UHFFFAOYSA-N
XLogP9.12
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The IUPAC name of [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (CID 155661475) is [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The canonical SMILES for [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is Cc1c(NC(=O)Nc2cccc(OS(=O)(=O)c3cccc4ccccc34)c2)cccc1NC(=O)Nc1cccc(OS(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The InChIKey is UDEUYRNIAGHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O8S2/c1-27-36(44-40(46)42-30-15-8-17-32(25-30)52-54(48,49)38-23-6-13-28-11-2-4-19-34(28)38)21-10-22-37(27)45-41(47)43-31-16-9-18-33(26-31)53-55(50,51)39-24-7-14-29-12-3-5-20-35(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate has a molecular weight of 772.86 g/mol, XLogP of 9.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 155661475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).