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

C22H27Cl2N3O5S — CID 69181299

IUPACtert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27Cl2N3O5S/c1-22(2,3)32-21(29)26-18(12-19(25)28)14-8-10-16(11-9-14)27(33(4,30)31)13-15-6-5-7-17(23)20(15)24/h5-11,18H,12-13H2,1-4H3,(H2,25,28)(H,26,29)
InChIKeyGRBLEVFRVOHOJM-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.40
Rot. Bonds8

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

tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate (PubChem CID 69181299) has the molecular formula C22H27Cl2N3O5S and a molecular weight of 516.45 g/mol. Its IUPAC name is tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate
PubChem CID69181299
Molecular FormulaC22H27Cl2N3O5S
Molecular Weight516.45 g/mol
Exact Mass515.10
IUPAC Nametert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27Cl2N3O5S/c1-22(2,3)32-21(29)26-18(12-19(25)28)14-8-10-16(11-9-14)27(33(4,30)31)13-15-6-5-7-17(23)20(15)24/h5-11,18H,12-13H2,1-4H3,(H2,25,28)(H,26,29)
InChIKeyGRBLEVFRVOHOJM-UHFFFAOYSA-N
XLogP4.40
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate (CID 69181299) is tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC(N)=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate?
The InChIKey is GRBLEVFRVOHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O5S/c1-22(2,3)32-21(29)26-18(12-19(25)28)14-8-10-16(11-9-14)27(33(4,30)31)13-15-6-5-7-17(23)20(15)24/h5-11,18H,12-13H2,1-4H3,(H2,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate has a molecular weight of 516.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 69181299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).