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

C27H41Cl2N3O5S — CID 156723145

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

tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 156723145) has the molecular formula C27H41Cl2N3O5S and a molecular weight of 590.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 156723145
• Molecular Formula: C27H41Cl2N3O5S
• Molecular Weight: 590.61 g/mol
• Exact Mass: 589.21
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCOc1cc(Cl)c(Cl)cc1C(NS(=O)C(C)(C)C)C1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H41Cl2N3O5S/c1-9-14-36-22-16-21(29)20(28)15-19(22)23(31-38(35)27(6,7)8)18-10-12-32(13-11-18)24(33)17(2)30-25(34)37-26(3,4)5/h9,15-18,23,31H,1,10-14H2,2-8H3,(H,30,34)/t17-,23?,38?/m1/s1
• InChIKey: XOHGTZWZXNRBCZ-UIESBAHRSA-N
• XLogP: 5.80
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 156723145) is tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)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-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C=CCOc1cc(Cl)c(Cl)cc1C(NS(=O)C(C)(C)C)C1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1.

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

The InChIKey is XOHGTZWZXNRBCZ-UIESBAHRSA-N. The full InChI is InChI=1S/C27H41Cl2N3O5S/c1-9-14-36-22-16-21(29)20(28)15-19(22)23(31-38(35)27(6,7)8)18-10-12-32(13-11-18)24(33)17(2)30-25(34)37-26(3,4)5/h9,15-18,23,31H,1,10-14H2,2-8H3,(H,30,34)/t17-,23?,38?/m1/s1.

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

tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 590.61 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 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-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156723145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).