tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate

C24H31N3O7S — CID 156825123

IUPACtert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate
SMILESCOc1ccc(CNC(=O)Nc2ccc(C(=O)CS(=O)(=O)CCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O7S/c1-24(2,3)34-23(30)25-13-14-35(31,32)16-21(28)18-7-9-19(10-8-18)27-22(29)26-15-17-5-11-20(33-4)12-6-17/h5-12H,13-16H2,1-4H3,(H,25,30)(H2,26,27,29)
InChIKeyGFNWKEGOBUCHLK-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.14
Rot. Bonds10

About tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate

tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate (PubChem CID 156825123) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate
PubChem CID156825123
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate
SMILESCOc1ccc(CNC(=O)Nc2ccc(C(=O)CS(=O)(=O)CCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O7S/c1-24(2,3)34-23(30)25-13-14-35(31,32)16-21(28)18-7-9-19(10-8-18)27-22(29)26-15-17-5-11-20(33-4)12-6-17/h5-12H,13-16H2,1-4H3,(H,25,30)(H2,26,27,29)
InChIKeyGFNWKEGOBUCHLK-UHFFFAOYSA-N
XLogP3.14
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate with MolForge

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Related Compounds

methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate (CID 156825123) is tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate is COc1ccc(CNC(=O)Nc2ccc(C(=O)CS(=O)(=O)CCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate?
The InChIKey is GFNWKEGOBUCHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-24(2,3)34-23(30)25-13-14-35(31,32)16-21(28)18-7-9-19(10-8-18)27-22(29)26-15-17-5-11-20(33-4)12-6-17/h5-12H,13-16H2,1-4H3,(H,25,30)(H2,26,27,29).
What are the key properties of tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate?
tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate has a molecular weight of 505.59 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-2-oxoethyl]sulfonylethyl]carbamate is sourced from PubChem (CID 156825123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).