3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide

C19H16Cl2FN3O2S — CID 44524286

IUPAC3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)c1CNCc1ccccn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FN3O2S/c20-16-8-7-14(10-17(16)21)28(26,27)25-19-6-3-5-18(22)15(19)12-23-11-13-4-1-2-9-24-13/h1-10,23,25H,11-12H2
InChIKeySFSTZXHWSRLAIB-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.62
Rot. Bonds7

About 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide

3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 44524286) has the molecular formula C19H16Cl2FN3O2S and a molecular weight of 440.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID44524286
Molecular FormulaC19H16Cl2FN3O2S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)c1CNCc1ccccn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FN3O2S/c20-16-8-7-14(10-17(16)21)28(26,27)25-19-6-3-5-18(22)15(19)12-23-11-13-4-1-2-9-24-13/h1-10,23,25H,11-12H2
InChIKeySFSTZXHWSRLAIB-UHFFFAOYSA-N
XLogP4.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide (CID 44524286) is 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(F)c1CNCc1ccccn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is SFSTZXHWSRLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O2S/c20-16-8-7-14(10-17(16)21)28(26,27)25-19-6-3-5-18(22)15(19)12-23-11-13-4-1-2-9-24-13/h1-10,23,25H,11-12H2.
What are the key properties of 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide?
3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 440.33 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-fluoro-2-[(pyridin-2-ylmethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44524286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).