tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C26H34Cl2N2O4S — CID 57471202

IUPACtert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H34Cl2N2O4S/c1-5-12-35(32,33)29-16-18-6-8-19-9-11-24(30-25(31)34-26(2,3)4)21(20(19)14-18)13-17-7-10-22(27)23(28)15-17/h6-8,10,14-15,21,24,29H,5,9,11-13,16H2,1-4H3,(H,30,31)
InChIKeyVLCQJOIPLMRILS-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.99
Rot. Bonds8

About tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471202) has the molecular formula C26H34Cl2N2O4S and a molecular weight of 541.54 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471202
Molecular FormulaC26H34Cl2N2O4S
Molecular Weight541.54 g/mol
Exact Mass540.16
IUPAC Nametert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H34Cl2N2O4S/c1-5-12-35(32,33)29-16-18-6-8-19-9-11-24(30-25(31)34-26(2,3)4)21(20(19)14-18)13-17-7-10-22(27)23(28)15-17/h6-8,10,14-15,21,24,29H,5,9,11-13,16H2,1-4H3,(H,30,31)
InChIKeyVLCQJOIPLMRILS-UHFFFAOYSA-N
XLogP5.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]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-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471202) is tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is VLCQJOIPLMRILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4S/c1-5-12-35(32,33)29-16-18-6-8-19-9-11-24(30-25(31)34-26(2,3)4)21(20(19)14-18)13-17-7-10-22(27)23(28)15-17/h6-8,10,14-15,21,24,29H,5,9,11-13,16H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 541.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[(propylsulfonylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).