N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

C25H24Cl2F2N4O4S — CID 129278678

IUPACN-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3c(F)cc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C25H24Cl2F2N4O4S/c1-4-32-13-22(25(27)31-32)38(35,36)33-12-17(11-30-15(3)34)37-24-20(29)9-16(10-21(24)33)8-14(2)23-18(26)6-5-7-19(23)28/h5-10,13,17H,4,11-12H2,1-3H3,(H,30,34)/b14-8+/t17-/m0/s1
InChIKeyFHUJJDPJZMVDDZ-AAKUMTKESA-N
MW585.46 g/mol
LogP5.14
Rot. Bonds7

About N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (PubChem CID 129278678) has the molecular formula C25H24Cl2F2N4O4S and a molecular weight of 585.46 g/mol. Its IUPAC name is N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
PubChem CID129278678
Molecular FormulaC25H24Cl2F2N4O4S
Molecular Weight585.46 g/mol
Exact Mass584.09
IUPAC NameN-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3c(F)cc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C25H24Cl2F2N4O4S/c1-4-32-13-22(25(27)31-32)38(35,36)33-12-17(11-30-15(3)34)37-24-20(29)9-16(10-21(24)33)8-14(2)23-18(26)6-5-7-19(23)28/h5-10,13,17H,4,11-12H2,1-3H3,(H,30,34)/b14-8+/t17-/m0/s1
InChIKeyFHUJJDPJZMVDDZ-AAKUMTKESA-N
XLogP5.14
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (CID 129278678) is N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3c(F)cc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1.
What is the InChIKey of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The InChIKey is FHUJJDPJZMVDDZ-AAKUMTKESA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O4S/c1-4-32-13-22(25(27)31-32)38(35,36)33-12-17(11-30-15(3)34)37-24-20(29)9-16(10-21(24)33)8-14(2)23-18(26)6-5-7-19(23)28/h5-10,13,17H,4,11-12H2,1-3H3,(H,30,34)/b14-8+/t17-/m0/s1.
What are the key properties of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide has a molecular weight of 585.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is sourced from PubChem (CID 129278678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).