2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C21H28N2O4S — CID 22948513

IUPAC2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H28N2O4S/c1-4-23(5-2)19-11-12-20(17(3)15-19)22-21(24)27-13-14-28(25,26)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyUZWWCLLHRZXAIG-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.00
Rot. Bonds9

About 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22948513) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22948513
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H28N2O4S/c1-4-23(5-2)19-11-12-20(17(3)15-19)22-21(24)27-13-14-28(25,26)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyUZWWCLLHRZXAIG-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.00
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-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
N-[4-(diethylamino)-2-methylphenyl]-2-(3-phenylpropylamino)acetamide
CID 109005120
[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142102341

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22948513) is 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is UZWWCLLHRZXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-23(5-2)19-11-12-20(17(3)15-19)22-21(24)27-13-14-28(25,26)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24).
What are the key properties of 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 404.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22948513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).