N-[(1R)-1-[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

C26H27Cl2FN4O4S — CID 126662466

IUPACN-[(1R)-1-[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
SMILESCCn1cc(S(=O)(=O)N2CC([C@@H](C)NC(C)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C26H27Cl2FN4O4S/c1-5-32-14-24(26(28)31-32)38(35,36)33-13-23(16(3)30-17(4)34)37-22-10-9-18(12-21(22)33)11-15(2)25-19(27)7-6-8-20(25)29/h6-12,14,16,23H,5,13H2,1-4H3,(H,30,34)/b15-11+/t16-,23?/m1/s1
InChIKeyJRXXDJNSHDRDTJ-RRFOTDMMSA-N
MW581.50 g/mol
LogP5.39
Rot. Bonds7

About N-[(1R)-1-[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-[(1R)-1-[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 126662466) has the molecular formula C26H27Cl2FN4O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[(1R)-1-[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 NameN-[(1R)-1-[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 CID126662466
Molecular FormulaC26H27Cl2FN4O4S
Molecular Weight581.50 g/mol
Exact Mass580.11
IUPAC NameN-[(1R)-1-[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
SMILESCCn1cc(S(=O)(=O)N2CC([C@@H](C)NC(C)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C26H27Cl2FN4O4S/c1-5-32-14-24(26(28)31-32)38(35,36)33-13-23(16(3)30-17(4)34)37-22-10-9-18(12-21(22)33)11-15(2)25-19(27)7-6-8-20(25)29/h6-12,14,16,23H,5,13H2,1-4H3,(H,30,34)/b15-11+/t16-,23?/m1/s1
InChIKeyJRXXDJNSHDRDTJ-RRFOTDMMSA-N
XLogP5.39
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[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-[(1R)-1-[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 126662466) is N-[(1R)-1-[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-[(1R)-1-[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-[(1R)-1-[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)N2CC([C@@H](C)NC(C)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1.
What is the InChIKey of N-[(1R)-1-[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 JRXXDJNSHDRDTJ-RRFOTDMMSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O4S/c1-5-32-14-24(26(28)31-32)38(35,36)33-13-23(16(3)30-17(4)34)37-22-10-9-18(12-21(22)33)11-15(2)25-19(27)7-6-8-20(25)29/h6-12,14,16,23H,5,13H2,1-4H3,(H,30,34)/b15-11+/t16-,23?/m1/s1.
What are the key properties of N-[(1R)-1-[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-[(1R)-1-[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, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[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 126662466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).