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

C28H31Cl2N3O5S — CID 69181387

IUPACtert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(C(N)=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O5S/c1-28(2,3)38-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(39(4,36)37)17-21-6-5-7-23(29)25(21)30/h5-15,24H,16-17H2,1-4H3,(H2,31,34)(H,32,35)
InChIKeyFAVMPNMHQZWEKT-UHFFFAOYSA-N
MW592.55 g/mol
LogP5.60
Rot. Bonds9

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

tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 69181387) has the molecular formula C28H31Cl2N3O5S and a molecular weight of 592.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
PubChem CID69181387
Molecular FormulaC28H31Cl2N3O5S
Molecular Weight592.55 g/mol
Exact Mass591.14
IUPAC Nametert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(C(N)=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31Cl2N3O5S/c1-28(2,3)38-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(39(4,36)37)17-21-6-5-7-23(29)25(21)30/h5-15,24H,16-17H2,1-4H3,(H2,31,34)(H,32,35)
InChIKeyFAVMPNMHQZWEKT-UHFFFAOYSA-N
XLogP5.60
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]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-methylsulfinylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate
CID 69181167
4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]-N-methylbenzamide
CID 69184260
N-[(2,3-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]methanesulfonamide
CID 16660952
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 69208048
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 16662027
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate (CID 69181387) is tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(C(N)=O)c2ccc(N(Cc3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
The InChIKey is FAVMPNMHQZWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O5S/c1-28(2,3)38-27(35)32-16-18-8-10-19(11-9-18)24(26(31)34)20-12-14-22(15-13-20)33(39(4,36)37)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-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 592.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 69181387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).