2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate

C18H29NO6S — CID 101036698

IUPAC2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate
SMILESCCOC(CC(CNC(=O)OCCS(C)(=O)=O)c1ccccc1)OCC
InChIInChI=1S/C18H29NO6S/c1-4-23-17(24-5-2)13-16(15-9-7-6-8-10-15)14-19-18(20)25-11-12-26(3,21)22/h6-10,16-17H,4-5,11-14H2,1-3H3,(H,19,20)
InChIKeyWGONLHKYNIHWHK-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.33
Rot. Bonds12

About 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate

2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate (PubChem CID 101036698) has the molecular formula C18H29NO6S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate.

Molecular Properties

Compound Name2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate
PubChem CID101036698
Molecular FormulaC18H29NO6S
Molecular Weight387.50 g/mol
Exact Mass387.17
IUPAC Name2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate
SMILESCCOC(CC(CNC(=O)OCCS(C)(=O)=O)c1ccccc1)OCC
InChIInChI=1S/C18H29NO6S/c1-4-23-17(24-5-2)13-16(15-9-7-6-8-10-15)14-19-18(20)25-11-12-26(3,21)22/h6-10,16-17H,4-5,11-14H2,1-3H3,(H,19,20)
InChIKeyWGONLHKYNIHWHK-UHFFFAOYSA-N
XLogP2.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2-diethoxyethyl)-2-phenylacetamide
CID 13390917
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxo-3-phenylpentanoate
CID 14938942
2-methylsulfonylethyl N-(2-phenylacetyl)carbamate
CID 57314239
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
2-anilino-N-(2,2-diethoxyethyl)acetamide
CID 79547528
4-amino-N-(4-hydroxy-2-phenylpentyl)pentanamide
CID 120564094
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate
CID 97029132
4-(methylsulfonylmethyl)-N-(2-phenylbutyl)benzamide
CID 51190386
ethyl N-[(2-hydroxy-2-phenylethyl)sulfamoyl]carbamate
CID 114464098
2-amino-N-(4-hydroxy-2-phenylpentyl)-2-methylpropanamide;hydrochloride
CID 119345419

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate?
The IUPAC name of 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate (CID 101036698) is 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate.
What is the SMILES notation for 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate?
The canonical SMILES for 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate is CCOC(CC(CNC(=O)OCCS(C)(=O)=O)c1ccccc1)OCC.
What is the InChIKey of 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate?
The InChIKey is WGONLHKYNIHWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6S/c1-4-23-17(24-5-2)13-16(15-9-7-6-8-10-15)14-19-18(20)25-11-12-26(3,21)22/h6-10,16-17H,4-5,11-14H2,1-3H3,(H,19,20).
What are the key properties of 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate?
2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate has a molecular weight of 387.50 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl N-(4,4-diethoxy-2-phenylbutyl)carbamate is sourced from PubChem (CID 101036698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).