tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate

C28H31Cl2N3O4S — CID 69181167

IUPACtert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCS(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(C(N)=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-28(2,3)37-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(38(4)36)17-21-6-5-7-23(29)25(21)30/h5-15,24H,16-17H2,1-4H3,(H2,31,34)(H,32,35)
InChIKeyOKPHKJUPJNMGDP-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.94
Rot. Bonds9

About tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 69181167) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
PubChem CID69181167
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Nametert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCS(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(C(N)=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-28(2,3)37-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(38(4)36)17-21-6-5-7-23(29)25(21)30/h5-15,24H,16-17H2,1-4H3,(H2,31,34)(H,32,35)
InChIKeyOKPHKJUPJNMGDP-UHFFFAOYSA-N
XLogP5.94
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
CID 69181387
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
tert-butyl N-[1-[(2,3-dichlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 55561197
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate (CID 69181167) is tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate is CS(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(C(N)=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The InChIKey is OKPHKJUPJNMGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-28(2,3)37-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(38(4)36)17-21-6-5-7-23(29)25(21)30/h5-15,24H,16-17H2,1-4H3,(H2,31,34)(H,32,35).
What are the key properties of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 576.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 69181167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).