2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate

C20H26N4O4S — CID 142102040

IUPAC2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
SMILESC=NN(C(=O)OCCS(=O)(=O)c1ccccn1)c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C20H26N4O4S/c1-5-23(6-2)17-10-11-18(16(3)15-17)24(21-4)20(25)28-13-14-29(26,27)19-9-7-8-12-22-19/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyPKHVZEXIJQKQQZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.27
Rot. Bonds9

About 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate

2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate (PubChem CID 142102040) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate.

Molecular Properties

Compound Name2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
PubChem CID142102040
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate
SMILESC=NN(C(=O)OCCS(=O)(=O)c1ccccn1)c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C20H26N4O4S/c1-5-23(6-2)17-10-11-18(16(3)15-17)24(21-4)20(25)28-13-14-29(26,27)19-9-7-8-12-22-19/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyPKHVZEXIJQKQQZ-UHFFFAOYSA-N
XLogP3.27
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-(2-methylsulfonylethyl)phenyl]carbamate
CID 22964731
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
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
N-[4-(diethylamino)-2-methylphenyl]-N-methyl-5-pyrimidin-2-ylsulfonylpent-2-ynamide
CID 142101977
2-[2-[2-(2-methylphenyl)propan-2-yloxy]ethylsulfonyl]pyridine
CID 70906130
2-propylsulfonylpyridine tetrafluoroborate
CID 175603723
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
4-[ethyl(pyridin-2-ylmethyl)amino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81273408
2-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 113180428
3-pyridin-2-ylsulfonylpropan-1-ol
CID 54271342
N-methyl-2-pyridin-2-ylsulfonylethanamine
CID 71130386

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate?
The IUPAC name of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate (CID 142102040) is 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate.
What is the SMILES notation for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate?
The canonical SMILES for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate is C=NN(C(=O)OCCS(=O)(=O)c1ccccn1)c1ccc(N(CC)CC)cc1C.
What is the InChIKey of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate?
The InChIKey is PKHVZEXIJQKQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-5-23(6-2)17-10-11-18(16(3)15-17)24(21-4)20(25)28-13-14-29(26,27)19-9-7-8-12-22-19/h7-12,15H,4-6,13-14H2,1-3H3.
What are the key properties of 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate?
2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate has a molecular weight of 418.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]-N-(methylideneamino)carbamate is sourced from PubChem (CID 142102040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).