tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C21H20Cl2F2N4O4S2 — CID 134601935

About tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134601935) has the molecular formula C21H20Cl2F2N4O4S2 and a molecular weight of 565.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 134601935
• Molecular Formula: C21H20Cl2F2N4O4S2
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.03
• IUPAC Name: tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@@H](N)c2c(F)cccc2Cl)c(Cl)c1F
• InChI: InChI=1S/C21H20Cl2F2N4O4S2/c1-21(2,3)33-20(30)29(15-9-34-10-27-15)35(31,32)14-8-7-13(17(23)18(14)25)28-19(26)16-11(22)5-4-6-12(16)24/h4-10,19,28H,26H2,1-3H3/t19-/m1/s1
• InChIKey: FPBPSHQBXGZHCB-LJQANCHMSA-N
• XLogP: 5.93
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The IUPAC name of tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 134601935) is tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@@H](N)c2c(F)cccc2Cl)c(Cl)c1F.

What is the InChIKey of tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is FPBPSHQBXGZHCB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O4S2/c1-21(2,3)33-20(30)29(15-9-34-10-27-15)35(31,32)14-8-7-13(17(23)18(14)25)28-19(26)16-11(22)5-4-6-12(16)24/h4-10,19,28H,26H2,1-3H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 565.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134601935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).