(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine

C24H25Cl2FN4O3S — CID 154311136

About (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine

(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine (PubChem CID 154311136) has the molecular formula C24H25Cl2FN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine.

Molecular Properties

• Compound Name: (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine
• PubChem CID: 154311136
• Molecular Formula: C24H25Cl2FN4O3S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.10
• IUPAC Name: (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H]([C@@H](C)N)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)c(Cl)n1
• InChI: InChI=1S/C24H25Cl2FN4O3S/c1-4-30-13-22(24(26)29-30)35(32,33)31-12-21(15(3)28)34-20-9-8-16(11-19(20)31)10-14(2)23-17(25)6-5-7-18(23)27/h5-11,13,15,21H,4,12,28H2,1-3H3/t15-,21-/m1/s1
• InChIKey: KULZIFUVWFVAJM-QVKFZJNVSA-N
• XLogP: 5.21
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine?

The IUPAC name of (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine (CID 154311136) is (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine.

What is the SMILES notation for (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine?

The canonical SMILES for (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine is CCn1cc(S(=O)(=O)N2C[C@H]([C@@H](C)N)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)c(Cl)n1.

What is the InChIKey of (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine?

The InChIKey is KULZIFUVWFVAJM-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3S/c1-4-30-13-22(24(26)29-30)35(32,33)31-12-21(15(3)28)34-20-9-8-16(11-19(20)31)10-14(2)23-17(25)6-5-7-18(23)27/h5-11,13,15,21H,4,12,28H2,1-3H3/t15-,21-/m1/s1.

What are the key properties of (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine?

(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine has a molecular weight of 539.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine is sourced from PubChem (CID 154311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).