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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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).