1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine

C19H19F2N3O5S — CID 129042584

IUPAC1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
SMILESCOc1cc(NS(=O)O)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H19F2N3O5S/c1-29-17-11-13(22-30(27)28)3-4-14(17)19(26)24-8-6-23(7-9-24)18(25)12-2-5-15(20)16(21)10-12/h2-5,10-11,22H,6-9H2,1H3,(H,27,28)
InChIKeyHDQUTEUHKIFLGQ-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.12
Rot. Bonds5

About 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine

1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine (PubChem CID 129042584) has the molecular formula C19H19F2N3O5S and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
PubChem CID129042584
Molecular FormulaC19H19F2N3O5S
Molecular Weight439.44 g/mol
Exact Mass439.10
IUPAC Name1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
SMILESCOc1cc(NS(=O)O)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H19F2N3O5S/c1-29-17-11-13(22-30(27)28)3-4-14(17)19(26)24-8-6-23(7-9-24)18(25)12-2-5-15(20)16(21)10-12/h2-5,10-11,22H,6-9H2,1H3,(H,27,28)
InChIKeyHDQUTEUHKIFLGQ-UHFFFAOYSA-N
XLogP2.12
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
1-(2-methoxypyridine-4-carbonyl)-4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine
CID 129042781
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 34477784
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
CID 129043187
methyl N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]carbamate
CID 110821660
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043053
2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
CID 129043024
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
CID 129042569
(3-fluoro-4-methoxyphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815008

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine?
The IUPAC name of 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine (CID 129042584) is 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine?
The canonical SMILES for 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine is COc1cc(NS(=O)O)ccc1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine?
The InChIKey is HDQUTEUHKIFLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5S/c1-29-17-11-13(22-30(27)28)3-4-14(17)19(26)24-8-6-23(7-9-24)18(25)12-2-5-15(20)16(21)10-12/h2-5,10-11,22H,6-9H2,1H3,(H,27,28).
What are the key properties of 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine?
1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine has a molecular weight of 439.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine is sourced from PubChem (CID 129042584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).