ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate

C20H23ClN2O6S — CID 70623296

IUPACethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
SMILESCCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-4-29-20(25)23(2)30(26,27)15-10-8-14(9-11-15)12-13-22-19(24)16-6-5-7-17(21)18(16)28-3/h5-11H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyZDIAHVUWRSRCJN-UHFFFAOYSA-N
MW454.93 g/mol
LogP3.10
Rot. Bonds8

About ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate

ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate (PubChem CID 70623296) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
PubChem CID70623296
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Nameethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
SMILESCCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-4-29-20(25)23(2)30(26,27)15-10-8-14(9-11-15)12-13-22-19(24)16-6-5-7-17(21)18(16)28-3/h5-11H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyZDIAHVUWRSRCJN-UHFFFAOYSA-N
XLogP3.10
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[4-[2-[(3-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
CID 70622907
ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
CID 70623222
1-chloro-2-methoxy-3-[2-[3-(sulfinatoamino)phenyl]ethylcarbamoyl]benzene
CID 70023638
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154116463
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
2-chloro-5-(diethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 7732727
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2435577
4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347542
3-chloro-2-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 146152213
N-[2-(4-chlorophenyl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 2468773
2-chloro-N-[3-(4-sulfamoylphenyl)propyl]benzamide
CID 110293759

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate (CID 70623296) is ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate is CCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1.
What is the InChIKey of ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The InChIKey is ZDIAHVUWRSRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-4-29-20(25)23(2)30(26,27)15-10-8-14(9-11-15)12-13-22-19(24)16-6-5-7-17(21)18(16)28-3/h5-11H,4,12-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate has a molecular weight of 454.93 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 70623296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).