2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate

C19H21ClN2O6S — CID 71675505

IUPAC2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
SMILESCc1ccc(OC(=O)NCCOC(=O)NS(=O)(=O)c2ccc(CCCl)cc2)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-14-2-6-16(7-3-14)28-18(23)21-12-13-27-19(24)22-29(25,26)17-8-4-15(5-9-17)10-11-20/h2-9H,10-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyWRSFTSRAZVCDOD-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.98
Rot. Bonds8

About 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate

2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate (PubChem CID 71675505) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
PubChem CID71675505
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
SMILESCc1ccc(OC(=O)NCCOC(=O)NS(=O)(=O)c2ccc(CCCl)cc2)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-14-2-6-16(7-3-14)28-18(23)21-12-13-27-19(24)22-29(25,26)17-8-4-15(5-9-17)10-11-20/h2-9H,10-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyWRSFTSRAZVCDOD-UHFFFAOYSA-N
XLogP2.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497
2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 91159372
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86611501
[4-(2-aminoethyl)phenyl] N-propylcarbamate
CID 79338383
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate?
The IUPAC name of 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate (CID 71675505) is 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate.
What is the SMILES notation for 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate?
The canonical SMILES for 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate is Cc1ccc(OC(=O)NCCOC(=O)NS(=O)(=O)c2ccc(CCCl)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate?
The InChIKey is WRSFTSRAZVCDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-14-2-6-16(7-3-14)28-18(23)21-12-13-27-19(24)22-29(25,26)17-8-4-15(5-9-17)10-11-20/h2-9H,10-13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate?
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate has a molecular weight of 440.91 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 71675505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).