[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate

C29H28N2O7S2 — CID 154975491

IUPAC[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O7S2/c1-21(23-11-5-3-6-12-23)39(33,34)37-26-19-17-25(18-20-26)30-29(32)31-27-15-9-10-16-28(27)38-40(35,36)22(2)24-13-7-4-8-14-24/h3-22H,1-2H3,(H2,30,31,32)
InChIKeyKSCLCBFQMBLEBJ-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.27
Rot. Bonds10

About [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate

[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate (PubChem CID 154975491) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate.

Molecular Properties

Compound Name[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
PubChem CID154975491
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O7S2/c1-21(23-11-5-3-6-12-23)39(33,34)37-26-19-17-25(18-20-26)30-29(32)31-27-15-9-10-16-28(27)38-40(35,36)22(2)24-13-7-4-8-14-24/h3-22H,1-2H3,(H2,30,31,32)
InChIKeyKSCLCBFQMBLEBJ-UHFFFAOYSA-N
XLogP6.27
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975485
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
CID 54383821
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
1-(4-phenylmethoxyphenyl)-3-(2-propan-2-yloxyphenyl)urea
CID 108992099
1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The IUPAC name of [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate (CID 154975491) is [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate.
What is the SMILES notation for [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The canonical SMILES for [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate is CC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2OS(=O)(=O)C(C)c2ccccc2)cc1.
What is the InChIKey of [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The InChIKey is KSCLCBFQMBLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c1-21(23-11-5-3-6-12-23)39(33,34)37-26-19-17-25(18-20-26)30-29(32)31-27-15-9-10-16-28(27)38-40(35,36)22(2)24-13-7-4-8-14-24/h3-22H,1-2H3,(H2,30,31,32).
What are the key properties of [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
[4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate has a molecular weight of 580.68 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate is sourced from PubChem (CID 154975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).