[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate

C29H28N2O7S2 — CID 154975485

IUPAC[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(OS(=O)(=O)C(C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O7S2/c1-21(23-10-5-3-6-11-23)39(33,34)37-27-18-16-25(17-19-27)30-29(32)31-26-14-9-15-28(20-26)38-40(35,36)22(2)24-12-7-4-8-13-24/h3-22H,1-2H3,(H2,30,31,32)
InChIKeyBSPOLXSKQBTAES-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.27
Rot. Bonds10

About [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate

[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate (PubChem CID 154975485) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate.

Molecular Properties

Compound Name[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
PubChem CID154975485
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
SMILESCC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(OS(=O)(=O)C(C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O7S2/c1-21(23-10-5-3-6-11-23)39(33,34)37-27-18-16-25(17-19-27)30-29(32)31-26-14-9-15-28(20-26)38-40(35,36)22(2)24-12-7-4-8-13-24/h3-22H,1-2H3,(H2,30,31,32)
InChIKeyBSPOLXSKQBTAES-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-[[2-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975491
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
2-[4-(1-phenylethylsulfonyloxy)anilino]acetic acid
CID 54383821
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The IUPAC name of [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate (CID 154975485) is [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate.
What is the SMILES notation for [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The canonical SMILES for [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate is CC(c1ccccc1)S(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(OS(=O)(=O)C(C)c3ccccc3)c2)cc1.
What is the InChIKey of [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
The InChIKey is BSPOLXSKQBTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c1-21(23-10-5-3-6-11-23)39(33,34)37-27-18-16-25(17-19-27)30-29(32)31-26-14-9-15-28(20-26)38-40(35,36)22(2)24-12-7-4-8-13-24/h3-22H,1-2H3,(H2,30,31,32).
What are the key properties of [4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate?
[4-[[3-(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-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate is sourced from PubChem (CID 154975485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).