tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid

C21H24ClF2NO4S — CID 91018614

About tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid

tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid (PubChem CID 91018614) has the molecular formula C21H24ClF2NO4S and a molecular weight of 459.94 g/mol. Its IUPAC name is tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
• PubChem CID: 91018614
• Molecular Formula: C21H24ClF2NO4S
• Molecular Weight: 459.94 g/mol
• Exact Mass: 459.11
• IUPAC Name: tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
• SMILES: C[C@H](CN(C(=O)O)C(C)(C)C)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H24ClF2NO4S/c1-13(12-25(20(26)27)21(2,3)4)19(17-11-15(23)7-10-18(17)24)30(28,29)16-8-5-14(22)6-9-16/h5-11,13,19H,12H2,1-4H3,(H,26,27)/t13-,19+/m1/s1
• InChIKey: IBDXBRSRMMNZPS-YJYMSZOUSA-N
• XLogP: 5.55
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.94
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid?

The IUPAC name of tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid (CID 91018614) is tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid is C[C@H](CN(C(=O)O)C(C)(C)C)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid?

The InChIKey is IBDXBRSRMMNZPS-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H24ClF2NO4S/c1-13(12-25(20(26)27)21(2,3)4)19(17-11-15(23)7-10-18(17)24)30(28,29)16-8-5-14(22)6-9-16/h5-11,13,19H,12H2,1-4H3,(H,26,27)/t13-,19+/m1/s1.

What are the key properties of tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid?

tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid has a molecular weight of 459.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid is sourced from PubChem (CID 91018614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).