tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate

C26H29F3N4O4S2 — CID 155061428

About tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate

tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate (PubChem CID 155061428) has the molecular formula C26H29F3N4O4S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate
• PubChem CID: 155061428
• Molecular Formula: C26H29F3N4O4S2
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.16
• IUPAC Name: tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate
• SMILES: C=CCN(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2ccsn2)c(F)c1
• InChI: InChI=1S/C26H29F3N4O4S2/c1-6-11-32(5)16-17-8-7-9-20(27)19(17)15-30-18-13-21(28)24(22(29)14-18)39(35,36)33(23-10-12-38-31-23)25(34)37-26(2,3)4/h6-10,12-14,30H,1,11,15-16H2,2-5H3
• InChIKey: PKZOOQPDMQCJRC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate?

The IUPAC name of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate (CID 155061428) is tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate.

What is the SMILES notation for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate?

The canonical SMILES for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate is C=CCN(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2ccsn2)c(F)c1.

What is the InChIKey of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate?

The InChIKey is PKZOOQPDMQCJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S2/c1-6-11-32(5)16-17-8-7-9-20(27)19(17)15-30-18-13-21(28)24(22(29)14-18)39(35,36)33(23-10-12-38-31-23)25(34)37-26(2,3)4/h6-10,12-14,30H,1,11,15-16H2,2-5H3.

What are the key properties of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate?

tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate has a molecular weight of 582.67 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate is sourced from PubChem (CID 155061428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).