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

C22H21ClF5N5O2S — CID 129135800

IUPAC5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H21ClF5N5O2S/c1-29-7-8-33(2)19-9-13(22(26,27)28)3-5-17(19)31-18-11-16(25)20(10-15(18)23)36(34,35)32-21-6-4-14(24)12-30-21/h3-6,9-12,29,31H,7-8H2,1-2H3,(H,30,32)
InChIKeyAMIIVABFULXNKH-UHFFFAOYSA-N
MW549.95 g/mol
LogP5.23
Rot. Bonds9

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

5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide (PubChem CID 129135800) has the molecular formula C22H21ClF5N5O2S and a molecular weight of 549.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
PubChem CID129135800
Molecular FormulaC22H21ClF5N5O2S
Molecular Weight549.95 g/mol
Exact Mass549.10
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C22H21ClF5N5O2S/c1-29-7-8-33(2)19-9-13(22(26,27)28)3-5-17(19)31-18-11-16(25)20(10-15(18)23)36(34,35)32-21-6-4-14(24)12-30-21/h3-6,9-12,29,31H,7-8H2,1-2H3,(H,30,32)
InChIKeyAMIIVABFULXNKH-UHFFFAOYSA-N
XLogP5.23
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide (CID 129135800) is 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide is CNCCN(C)c1cc(C(F)(F)F)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-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The InChIKey is AMIIVABFULXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O2S/c1-29-7-8-33(2)19-9-13(22(26,27)28)3-5-17(19)31-18-11-16(25)20(10-15(18)23)36(34,35)32-21-6-4-14(24)12-30-21/h3-6,9-12,29,31H,7-8H2,1-2H3,(H,30,32).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide has a molecular weight of 549.95 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoro-2-pyridinyl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide is sourced from PubChem (CID 129135800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).