(3R)-3-[(2R)-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]butanamide

C26H27Cl2FN4O4S — CID 140794657

IUPAC(3R)-3-[(2R)-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]butanamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H]([C@H](C)CC(N)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C26H27Cl2FN4O4S/c1-4-32-14-23(26(28)31-32)38(35,36)33-13-22(15(2)11-24(30)34)37-21-9-8-17(12-20(21)33)10-16(3)25-18(27)6-5-7-19(25)29/h5-10,12,14-15,22H,4,11,13H2,1-3H3,(H2,30,34)/b16-10+/t15-,22+/m1/s1
InChIKeyNVYYAOYRVZSCDB-XVFBCYFQSA-N
MW581.50 g/mol
LogP5.38
Rot. Bonds8

About (3R)-3-[(2R)-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]butanamide

(3R)-3-[(2R)-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]butanamide (PubChem CID 140794657) has the molecular formula C26H27Cl2FN4O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is (3R)-3-[(2R)-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]butanamide.

Molecular Properties

Compound Name(3R)-3-[(2R)-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]butanamide
PubChem CID140794657
Molecular FormulaC26H27Cl2FN4O4S
Molecular Weight581.50 g/mol
Exact Mass580.11
IUPAC Name(3R)-3-[(2R)-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]butanamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H]([C@H](C)CC(N)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C26H27Cl2FN4O4S/c1-4-32-14-23(26(28)31-32)38(35,36)33-13-22(15(2)11-24(30)34)37-21-9-8-17(12-20(21)33)10-16(3)25-18(27)6-5-7-19(25)29/h5-10,12,14-15,22H,4,11,13H2,1-3H3,(H2,30,34)/b16-10+/t15-,22+/m1/s1
InChIKeyNVYYAOYRVZSCDB-XVFBCYFQSA-N
XLogP5.38
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.38
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 (3R)-3-[(2R)-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]butanamide?
The IUPAC name of (3R)-3-[(2R)-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]butanamide (CID 140794657) is (3R)-3-[(2R)-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]butanamide.
What is the SMILES notation for (3R)-3-[(2R)-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]butanamide?
The canonical SMILES for (3R)-3-[(2R)-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]butanamide is CCn1cc(S(=O)(=O)N2C[C@@H]([C@H](C)CC(N)=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1.
What is the InChIKey of (3R)-3-[(2R)-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]butanamide?
The InChIKey is NVYYAOYRVZSCDB-XVFBCYFQSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O4S/c1-4-32-14-23(26(28)31-32)38(35,36)33-13-22(15(2)11-24(30)34)37-21-9-8-17(12-20(21)33)10-16(3)25-18(27)6-5-7-19(25)29/h5-10,12,14-15,22H,4,11,13H2,1-3H3,(H2,30,34)/b16-10+/t15-,22+/m1/s1.
What are the key properties of (3R)-3-[(2R)-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]butanamide?
(3R)-3-[(2R)-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]butanamide has a molecular weight of 581.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-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]butanamide is sourced from PubChem (CID 140794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).