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

C24H30ClF3N5O6S- — CID 154488773

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

N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 154488773) has the molecular formula C24H30ClF3N5O6S- and a molecular weight of 609.05 g/mol. Its IUPAC name is N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• PubChem CID: 154488773
• Molecular Formula: C24H30ClF3N5O6S-
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(N(C(=O)[O-])C(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C24H31ClF3N5O6S/c1-7-31-13-19(20(25)30-31)40(37,38)32-12-16(11-22(3,4)29-14(2)34)39-18-9-8-15(10-17(18)32)33(21(35)36)23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,34)(H,35,36)/p-1/t16-/m0/s1
• InChIKey: PRUOBXXYJUDFPC-INIZCTEOSA-M
• XLogP: 3.31
• TPSA: 136.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 154488773) is N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

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

The canonical SMILES for N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(N(C(=O)[O-])C(C)(C)C(F)(F)F)cc32)c(Cl)n1.

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

The InChIKey is PRUOBXXYJUDFPC-INIZCTEOSA-M. The full InChI is InChI=1S/C24H31ClF3N5O6S/c1-7-31-13-19(20(25)30-31)40(37,38)32-12-16(11-22(3,4)29-14(2)34)39-18-9-8-15(10-17(18)32)33(21(35)36)23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,34)(H,35,36)/p-1/t16-/m0/s1.

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

N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 609.05 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 154488773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).