2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide

C19H17Cl2FN6O3S — CID 44591763

IUPAC2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)nn1
InChIInChI=1S/C19H17Cl2FN6O3S/c1-27-8-16(25-26-27)32(30,31)28-10-19(11-28,17-15(22)3-2-6-23-17)9-24-18(29)13-5-4-12(20)7-14(13)21/h2-8H,9-11H2,1H3,(H,24,29)
InChIKeyWAXBCNOZDSBPAE-UHFFFAOYSA-N
MW499.36 g/mol
LogP2.03
Rot. Bonds6

About 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide

2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (PubChem CID 44591763) has the molecular formula C19H17Cl2FN6O3S and a molecular weight of 499.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
PubChem CID44591763
Molecular FormulaC19H17Cl2FN6O3S
Molecular Weight499.36 g/mol
Exact Mass498.04
IUPAC Name2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)nn1
InChIInChI=1S/C19H17Cl2FN6O3S/c1-27-8-16(25-26-27)32(30,31)28-10-19(11-28,17-15(22)3-2-6-23-17)9-24-18(29)13-5-4-12(20)7-14(13)21/h2-8H,9-11H2,1H3,(H,24,29)
InChIKeyWAXBCNOZDSBPAE-UHFFFAOYSA-N
XLogP2.03
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (CID 44591763) is 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)nn1.
What is the InChIKey of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The InChIKey is WAXBCNOZDSBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O3S/c1-27-8-16(25-26-27)32(30,31)28-10-19(11-28,17-15(22)3-2-6-23-17)9-24-18(29)13-5-4-12(20)7-14(13)21/h2-8H,9-11H2,1H3,(H,24,29).
What are the key properties of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide has a molecular weight of 499.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 44591763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).