[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C23H21ClF2N4O5S2 — CID 134586553

About [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 134586553) has the molecular formula C23H21ClF2N4O5S2 and a molecular weight of 571.03 g/mol. Its IUPAC name is [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• PubChem CID: 134586553
• Molecular Formula: C23H21ClF2N4O5S2
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.06
• IUPAC Name: [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• SMILES: O=C(O)N(c1cscn1)S(=O)(=O)c1c(F)cc(NCc2c(Cl)cccc2CN2CC3(COC3)C2)cc1F
• InChI: InChI=1S/C23H21ClF2N4O5S2/c24-17-3-1-2-14(7-29-9-23(10-29)11-35-12-23)16(17)6-27-15-4-18(25)21(19(26)5-15)37(33,34)30(22(31)32)20-8-36-13-28-20/h1-5,8,13,27H,6-7,9-12H2,(H,31,32)
• InChIKey: CDMFRYKGRTYTQW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The IUPAC name of [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 134586553) is [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

What is the SMILES notation for [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The canonical SMILES for [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is O=C(O)N(c1cscn1)S(=O)(=O)c1c(F)cc(NCc2c(Cl)cccc2CN2CC3(COC3)C2)cc1F.

What is the InChIKey of [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The InChIKey is CDMFRYKGRTYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O5S2/c24-17-3-1-2-14(7-29-9-23(10-29)11-35-12-23)16(17)6-27-15-4-18(25)21(19(26)5-15)37(33,34)30(22(31)32)20-8-36-13-28-20/h1-5,8,13,27H,6-7,9-12H2,(H,31,32).

What are the key properties of [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 571.03 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 134586553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).