2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C20H27N3O6S2 — CID 22964746

IUPAC2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(S(C)(=O)=O)cn2)c(C)c1
InChIInChI=1S/C20H27N3O6S2/c1-5-23(6-2)16-7-9-18(15(3)13-16)22-20(24)29-11-12-31(27,28)19-10-8-17(14-21-19)30(4,25)26/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,24)
InChIKeyNHFUUGVDLNJXRV-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.66
Rot. Bonds9

About 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22964746) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22964746
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Name2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(S(C)(=O)=O)cn2)c(C)c1
InChIInChI=1S/C20H27N3O6S2/c1-5-23(6-2)16-7-9-18(15(3)13-16)22-20(24)29-11-12-31(27,28)19-10-8-17(14-21-19)30(4,25)26/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,24)
InChIKeyNHFUUGVDLNJXRV-UHFFFAOYSA-N
XLogP2.66
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.66
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-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate
CID 22964731
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
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-chloro-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2,6-diethyl-3-methylphenyl]carbamate
CID 18342049
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964730
[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
CID 142102040
1-[4-(methanesulfonamido)phenyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955785
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22964746) is 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(S(C)(=O)=O)cn2)c(C)c1.
What is the InChIKey of 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is NHFUUGVDLNJXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-5-23(6-2)16-7-9-18(15(3)13-16)22-20(24)29-11-12-31(27,28)19-10-8-17(14-21-19)30(4,25)26/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,24).
What are the key properties of 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22964746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).