2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate

C21H29N3O6S2 — CID 22964731

IUPAC2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccccn2)c(CCS(C)(=O)=O)c1
InChIInChI=1S/C21H29N3O6S2/c1-4-24(5-2)18-9-10-19(17(16-18)11-14-31(3,26)27)23-21(25)30-13-15-32(28,29)20-8-6-7-12-22-20/h6-10,12,16H,4-5,11,13-15H2,1-3H3,(H,23,25)
InChIKeyFOJWJDSJMQFNCR-UHFFFAOYSA-N
MW483.61 g/mol
LogP2.54
Rot. Bonds11

About 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate

2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate (PubChem CID 22964731) has the molecular formula C21H29N3O6S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate
PubChem CID22964731
Molecular FormulaC21H29N3O6S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Name2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccccn2)c(CCS(C)(=O)=O)c1
InChIInChI=1S/C21H29N3O6S2/c1-4-24(5-2)18-9-10-19(17(16-18)11-14-31(3,26)27)23-21(25)30-13-15-32(28,29)20-8-6-7-12-22-20/h6-10,12,16H,4-5,11,13-15H2,1-3H3,(H,23,25)
InChIKeyFOJWJDSJMQFNCR-UHFFFAOYSA-N
XLogP2.54
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
CID 142102040
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
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
2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142101891
2-[(5-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate
CID 18342049
N-[2-(benzenesulfonamido)-5-(diethylamino)phenyl]acetamide
CID 71429536
(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964730
2-propylsulfonylpyridine tetrafluoroborate
CID 175603723
4-N-ethyl-1-N,2-dimethyl-4-N-propyl-1-N-(5-pyridin-2-ylsulfonylpent-2-ynyl)benzene-1,4-diamine;methoxymethane
CID 142102070
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate?
The IUPAC name of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate (CID 22964731) is 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate.
What is the SMILES notation for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate?
The canonical SMILES for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccccn2)c(CCS(C)(=O)=O)c1.
What is the InChIKey of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate?
The InChIKey is FOJWJDSJMQFNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S2/c1-4-24(5-2)18-9-10-19(17(16-18)11-14-31(3,26)27)23-21(25)30-13-15-32(28,29)20-8-6-7-12-22-20/h6-10,12,16H,4-5,11,13-15H2,1-3H3,(H,23,25).
What are the key properties of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate?
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate is sourced from PubChem (CID 22964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).