5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide

C22H24ClF2N5O3S — CID 129135756

IUPAC5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H24ClF2N5O3S/c1-26-8-9-30(2)20-10-15(33-3)5-6-18(20)28-19-12-17(25)21(11-16(19)23)34(31,32)29-22-7-4-14(24)13-27-22/h4-7,10-13,26,28H,8-9H2,1-3H3,(H,27,29)
InChIKeyKTOHXODFOHTKNS-UHFFFAOYSA-N
MW511.98 g/mol
LogP4.22
Rot. Bonds10

About 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide

5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide (PubChem CID 129135756) has the molecular formula C22H24ClF2N5O3S and a molecular weight of 511.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
PubChem CID129135756
Molecular FormulaC22H24ClF2N5O3S
Molecular Weight511.98 g/mol
Exact Mass511.13
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H24ClF2N5O3S/c1-26-8-9-30(2)20-10-15(33-3)5-6-18(20)28-19-12-17(25)21(11-16(19)23)34(31,32)29-22-7-4-14(24)13-27-22/h4-7,10-13,26,28H,8-9H2,1-3H3,(H,27,29)
InChIKeyKTOHXODFOHTKNS-UHFFFAOYSA-N
XLogP4.22
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide (CID 129135756) is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide is CNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
The InChIKey is KTOHXODFOHTKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5O3S/c1-26-8-9-30(2)20-10-15(33-3)5-6-18(20)28-19-12-17(25)21(11-16(19)23)34(31,32)29-22-7-4-14(24)13-27-22/h4-7,10-13,26,28H,8-9H2,1-3H3,(H,27,29).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide has a molecular weight of 511.98 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide is sourced from PubChem (CID 129135756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).