tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C24H37Cl2N3O5S — CID 156723252

About tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 156723252) has the molecular formula C24H37Cl2N3O5S and a molecular weight of 550.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 156723252
• Molecular Formula: C24H37Cl2N3O5S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 549.18
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(NS(=O)C(C)(C)C)c2cc(Cl)c(Cl)cc2O)CC1
• InChI: InChI=1S/C24H37Cl2N3O5S/c1-14(27-22(32)34-23(2,3)4)21(31)29-10-8-15(9-11-29)20(28-35(33)24(5,6)7)16-12-17(25)18(26)13-19(16)30/h12-15,20,28,30H,8-11H2,1-7H3,(H,27,32)/t14-,20?,35?/m1/s1
• InChIKey: MZZCGWVIRUFFKH-RKMARYHYSA-N
• XLogP: 4.94
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 156723252) is tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(NS(=O)C(C)(C)C)c2cc(Cl)c(Cl)cc2O)CC1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is MZZCGWVIRUFFKH-RKMARYHYSA-N. The full InChI is InChI=1S/C24H37Cl2N3O5S/c1-14(27-22(32)34-23(2,3)4)21(31)29-10-8-15(9-11-29)20(28-35(33)24(5,6)7)16-12-17(25)18(26)13-19(16)30/h12-15,20,28,30H,8-11H2,1-7H3,(H,27,32)/t14-,20?,35?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 550.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156723252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).