(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H29ClF3N5O5S — CID 118192086

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118192086) has the molecular formula C24H29ClF3N5O5S and a molecular weight of 592.04 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118192086
• Molecular Formula: C24H29ClF3N5O5S
• Molecular Weight: 592.04 g/mol
• Exact Mass: 591.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O[C@@H](CC(C)(C)C#N)[C@H]2C)c(Cl)n1
• InChI: InChI=1S/C24H29ClF3N5O5S/c1-7-32-12-19(20(25)31-32)39(35,36)33-14(2)18(11-22(3,4)13-29)37-17-9-8-15(10-16(17)33)30-21(34)38-23(5,6)24(26,27)28/h8-10,12,14,18H,7,11H2,1-6H3,(H,30,34)/t14-,18+/m1/s1
• InChIKey: NDIGBVDFFYJAOL-KDOFPFPSSA-N
• XLogP: 5.73
• TPSA: 126.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.04
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118192086) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O[C@@H](CC(C)(C)C#N)[C@H]2C)c(Cl)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is NDIGBVDFFYJAOL-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H29ClF3N5O5S/c1-7-32-12-19(20(25)31-32)39(35,36)33-14(2)18(11-22(3,4)13-29)37-17-9-8-15(10-16(17)33)30-21(34)38-23(5,6)24(26,27)28/h8-10,12,14,18H,7,11H2,1-6H3,(H,30,34)/t14-,18+/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 592.04 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118192086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).