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

Related Compounds

US10457654, Example 181
CID 134429674
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 242
CID 134438285
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 8
CID 139433612
US11028075, Example 45
CID 139433624
US11028075, Example 42
CID 139433625
US11028075, Example 24
CID 139433699
US11028075, Example 12
CID 139433715
US11028075, Example 15
CID 139433769

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).