ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate

C18H21N3O4S — CID 27876680

IUPACethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(/C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-25-18(22)20-19-14(3)15-7-9-16(10-8-15)21-26(23,24)17-11-5-13(2)6-12-17/h5-12,21H,4H2,1-3H3,(H,20,22)/b19-14-
InChIKeyWDOIUWJTAZJNBX-RGEXLXHISA-N
MW375.45 g/mol
LogP3.27
Rot. Bonds6

About ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate

ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate (PubChem CID 27876680) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate
PubChem CID27876680
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(/C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-25-18(22)20-19-14(3)15-7-9-16(10-8-15)21-26(23,24)17-11-5-13(2)6-12-17/h5-12,21H,4H2,1-3H3,(H,20,22)/b19-14-
InChIKeyWDOIUWJTAZJNBX-RGEXLXHISA-N
XLogP3.27
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate (CID 27876680) is ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate is CCOC(=O)N/N=C(/C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate?
The InChIKey is WDOIUWJTAZJNBX-RGEXLXHISA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-25-18(22)20-19-14(3)15-7-9-16(10-8-15)21-26(23,24)17-11-5-13(2)6-12-17/h5-12,21H,4H2,1-3H3,(H,20,22)/b19-14-.
What are the key properties of ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate?
ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate has a molecular weight of 375.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate is sourced from PubChem (CID 27876680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).