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

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

N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide (PubChem CID 129278413) has the molecular formula C26H27Cl2FN4O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name	N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide
PubChem CID	129278413
Molecular Formula	C26H27Cl2FN4O4S
Molecular Weight	581.50 g/mol
Exact Mass	580.11
IUPAC Name	N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide
SMILES	CCn1cc(S(=O)(=O)N2C[C@H](CCNC(C)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChI	InChI=1S/C26H27Cl2FN4O4S/c1-4-32-15-24(26(28)31-32)38(35,36)33-14-19(10-11-30-17(3)34)37-23-9-8-18(13-22(23)33)12-16(2)25-20(27)6-5-7-21(25)29/h5-9,12-13,15,19H,4,10-11,14H2,1-3H3,(H,30,34)/b16-12+/t19-/m0/s1
InChIKey	HRUIRHFSTRTDNY-BAILOTOSSA-N
XLogP	5.39
TPSA	93.53 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide?

The IUPAC name of N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide (CID 129278413) is N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide?

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

What is the InChIKey of N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide?

The InChIKey is HRUIRHFSTRTDNY-BAILOTOSSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O4S/c1-4-32-15-24(26(28)31-32)38(35,36)33-14-19(10-11-30-17(3)34)37-23-9-8-18(13-22(23)33)12-16(2)25-20(27)6-5-7-21(25)29/h5-9,12-13,15,19H,4,10-11,14H2,1-3H3,(H,30,34)/b16-12+/t19-/m0/s1.

What are the key properties of N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide?

N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide has a molecular weight of 581.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]acetamide is sourced from PubChem (CID 129278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).