propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate

C20H23ClN2O6S — CID 70623670

IUPACpropan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESCOc1cc(Cl)ccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-13(2)29-20(25)23-30(26,27)16-7-4-14(5-8-16)10-11-22-19(24)17-9-6-15(21)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyIAFSVRNUTMLKKQ-UHFFFAOYSA-N
MW454.93 g/mol
LogP3.14
Rot. Bonds8

About propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate

propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate (PubChem CID 70623670) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
PubChem CID70623670
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Namepropan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESCOc1cc(Cl)ccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-13(2)29-20(25)23-30(26,27)16-7-4-14(5-8-16)10-11-22-19(24)17-9-6-15(21)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyIAFSVRNUTMLKKQ-UHFFFAOYSA-N
XLogP3.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2,4-dichloro-N-[2-[4-(propan-2-ylsulfamoyl)phenyl]ethyl]benzamide
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5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
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CID 162398078
5-chloro-N-[2-[4-[(1,3,3,4,4,5,5-heptadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide;5-chloro-2-methoxy-N-[2-[4-[(1,2,2,6,6-pentadeuteriocyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
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2,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate (CID 70623670) is propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate is COc1cc(Cl)ccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
The InChIKey is IAFSVRNUTMLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-13(2)29-20(25)23-30(26,27)16-7-4-14(5-8-16)10-11-22-19(24)17-9-6-15(21)12-18(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate?
propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate has a molecular weight of 454.93 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[2-[(4-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 70623670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).