4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C18H15F4N3O4S — CID 118229976

IUPAC4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CCCN1
InChIInChI=1S/C18H15F4N3O4S/c19-12-3-2-10(18(27)24-11-7-13(20)17(22)14(21)8-11)6-15(12)30(28,29)25-5-1-4-23-16(26)9-25/h2-3,6-8H,1,4-5,9H2,(H,23,26)(H,24,27)
InChIKeyIYABXZLIADQWIC-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.01
Rot. Bonds4

About 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 118229976) has the molecular formula C18H15F4N3O4S and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID118229976
Molecular FormulaC18H15F4N3O4S
Molecular Weight445.39 g/mol
Exact Mass445.07
IUPAC Name4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CCCN1
InChIInChI=1S/C18H15F4N3O4S/c19-12-3-2-10(18(27)24-11-7-13(20)17(22)14(21)8-11)6-15(12)30(28,29)25-5-1-4-23-16(26)9-25/h2-3,6-8H,1,4-5,9H2,(H,23,26)(H,24,27)
InChIKeyIYABXZLIADQWIC-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
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N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
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3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
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CID 26665148
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
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3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 118229976) is 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C1CN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CCCN1.
What is the InChIKey of 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is IYABXZLIADQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O4S/c19-12-3-2-10(18(27)24-11-7-13(20)17(22)14(21)8-11)6-15(12)30(28,29)25-5-1-4-23-16(26)9-25/h2-3,6-8H,1,4-5,9H2,(H,23,26)(H,24,27).
What are the key properties of 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 445.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 118229976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).