[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate

C34H30N4O8S2 — CID 155661580

IUPAC[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C34H30N4O8S2/c39-33(35-27-15-9-17-29(21-27)45-47(41,42)23-25-11-3-1-4-12-25)37-31-19-7-8-20-32(31)38-34(40)36-28-16-10-18-30(22-28)46-48(43,44)24-26-13-5-2-6-14-26/h1-22H,23-24H2,(H2,35,37,39)(H2,36,38,40)
InChIKeyVSSLVUKCKFFBKF-UHFFFAOYSA-N
MW686.77 g/mol
LogP6.79
Rot. Bonds12

About [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate

[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate (PubChem CID 155661580) has the molecular formula C34H30N4O8S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
PubChem CID155661580
Molecular FormulaC34H30N4O8S2
Molecular Weight686.77 g/mol
Exact Mass686.15
IUPAC Name[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C34H30N4O8S2/c39-33(35-27-15-9-17-29(21-27)45-47(41,42)23-25-11-3-1-4-12-25)37-31-19-7-8-20-32(31)38-34(40)36-28-16-10-18-30(22-28)46-48(43,44)24-26-13-5-2-6-14-26/h1-22H,23-24H2,(H2,35,37,39)(H2,36,38,40)
InChIKeyVSSLVUKCKFFBKF-UHFFFAOYSA-N
XLogP6.79
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 56.79
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

[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
CID 168860582
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate?
The IUPAC name of [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate (CID 155661580) is [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate?
The canonical SMILES for [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate is O=C(Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate?
The InChIKey is VSSLVUKCKFFBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O8S2/c39-33(35-27-15-9-17-29(21-27)45-47(41,42)23-25-11-3-1-4-12-25)37-31-19-7-8-20-32(31)38-34(40)36-28-16-10-18-30(22-28)46-48(43,44)24-26-13-5-2-6-14-26/h1-22H,23-24H2,(H2,35,37,39)(H2,36,38,40).
What are the key properties of [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate?
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate has a molecular weight of 686.77 g/mol, XLogP of 6.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 155661580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).