[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C26H30N2O4S — CID 22086014

IUPAC[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C26H30N2O4S/c1-4-28(5-2)22-16-17-24(20(3)18-22)27-26(29)32-25(21-12-8-6-9-13-21)19-33(30,31)23-14-10-7-11-15-23/h6-18,25H,4-5,19H2,1-3H3,(H,27,29)
InChIKeyUQMADLUMXSYGQM-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.60
Rot. Bonds9

About [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22086014) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22086014
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C26H30N2O4S/c1-4-28(5-2)22-16-17-24(20(3)18-22)27-26(29)32-25(21-12-8-6-9-13-21)19-33(30,31)23-14-10-7-11-15-23/h6-18,25H,4-5,19H2,1-3H3,(H,27,29)
InChIKeyUQMADLUMXSYGQM-UHFFFAOYSA-N
XLogP5.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948519
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-[4-(methanesulfonamido)phenyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955785
1-(4-butan-2-ylphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23514727
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964730
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
N-[4-(diethylamino)-2-methylphenyl]-3-(1-phenylethylamino)propanamide
CID 109020375

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22086014) is [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is UQMADLUMXSYGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-28(5-2)22-16-17-24(20(3)18-22)27-26(29)32-25(21-12-8-6-9-13-21)19-33(30,31)23-14-10-7-11-15-23/h6-18,25H,4-5,19H2,1-3H3,(H,27,29).
What are the key properties of [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 466.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22086014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).