2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C17H28N2O7S2 — CID 23399598

IUPAC2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCO)c(C)c1
InChIInChI=1S/C17H28N2O7S2/c1-4-19(5-2)15-6-7-16(14(3)12-15)18-17(21)26-9-11-28(24,25)13-27(22,23)10-8-20/h6-7,12,20H,4-5,8-11,13H2,1-3H3,(H,18,21)
InChIKeyDLAAVPRCYNUWGQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP1.17
Rot. Bonds11

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

2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 23399598) has the molecular formula C17H28N2O7S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID23399598
Molecular FormulaC17H28N2O7S2
Molecular Weight436.55 g/mol
Exact Mass436.13
IUPAC Name2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCO)c(C)c1
InChIInChI=1S/C17H28N2O7S2/c1-4-19(5-2)15-6-7-16(14(3)12-15)18-17(21)26-9-11-28(24,25)13-27(22,23)10-8-20/h6-7,12,20H,4-5,8-11,13H2,1-3H3,(H,18,21)
InChIKeyDLAAVPRCYNUWGQ-UHFFFAOYSA-N
XLogP1.17
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142102341
[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
CID 22085974
N'-[4-(diethylamino)-2-methylphenyl]-N-(5-hydroxypentyl)oxamide
CID 108525861
N'-(2-amino-5-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108532401
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 23399598) is 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)CS(=O)(=O)CCO)c(C)c1.
What is the InChIKey of 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is DLAAVPRCYNUWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O7S2/c1-4-19(5-2)15-6-7-16(14(3)12-15)18-17(21)26-9-11-28(24,25)13-27(22,23)10-8-20/h6-7,12,20H,4-5,8-11,13H2,1-3H3,(H,18,21).
What are the key properties of 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 23399598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).