[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

C41H32N4O8S2 — CID 155661494

IUPAC[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1NC(=O)Nc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C41H32N4O8S2/c1-27-16-17-32(44-40(46)42-30-18-22-33(23-19-30)52-54(48,49)38-14-6-10-28-8-2-4-12-35(28)38)26-37(27)45-41(47)43-31-20-24-34(25-21-31)53-55(50,51)39-15-7-11-29-9-3-5-13-36(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyQRNZFKNVMFNGLU-UHFFFAOYSA-N
MW772.86 g/mol
LogP9.12
Rot. Bonds10

About [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (PubChem CID 155661494) has the molecular formula C41H32N4O8S2 and a molecular weight of 772.86 g/mol. Its IUPAC name is [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
PubChem CID155661494
Molecular FormulaC41H32N4O8S2
Molecular Weight772.86 g/mol
Exact Mass772.17
IUPAC Name[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1NC(=O)Nc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C41H32N4O8S2/c1-27-16-17-32(44-40(46)42-30-18-22-33(23-19-30)52-54(48,49)38-14-6-10-28-8-2-4-12-35(28)38)26-37(27)45-41(47)43-31-20-24-34(25-21-31)53-55(50,51)39-15-7-11-29-9-3-5-13-36(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyQRNZFKNVMFNGLU-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

[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
1-[2-methyl-5-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]-3-naphthalen-1-ylsulfonylurea
CID 19607163
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The IUPAC name of [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (CID 155661494) is [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The canonical SMILES for [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is Cc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1NC(=O)Nc1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The InChIKey is QRNZFKNVMFNGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O8S2/c1-27-16-17-32(44-40(46)42-30-18-22-33(23-19-30)52-54(48,49)38-14-6-10-28-8-2-4-12-35(28)38)26-37(27)45-41(47)43-31-20-24-34(25-21-31)53-55(50,51)39-15-7-11-29-9-3-5-13-36(29)39/h2-26H,1H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
[4-[[4-methyl-3-[(4-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 [4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 155661494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).