2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C31H24Cl2F2N8O2S — CID 166081695

IUPAC2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(C6CCNCC6)cccc54)nc23)c1F)c1cccc(Cl)c1Cl
InChIInChI=1S/C31H24Cl2F2N8O2S/c32-19-4-2-6-24(26(19)33)46(44,45)42-21-8-7-20(34)29(27(21)35)41-31-30-22(37-15-38-31)9-10-25(40-30)43-16-39-28-18(3-1-5-23(28)43)17-11-13-36-14-12-17/h1-10,15-17,36,42H,11-14H2,(H,37,38,41)
InChIKeyKOFLHFJZFCUBSX-UHFFFAOYSA-N
MW681.56 g/mol
LogP6.96
Rot. Bonds7

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081695) has the molecular formula C31H24Cl2F2N8O2S and a molecular weight of 681.56 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID166081695
Molecular FormulaC31H24Cl2F2N8O2S
Molecular Weight681.56 g/mol
Exact Mass680.11
IUPAC Name2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(C6CCNCC6)cccc54)nc23)c1F)c1cccc(Cl)c1Cl
InChIInChI=1S/C31H24Cl2F2N8O2S/c32-19-4-2-6-24(26(19)33)46(44,45)42-21-8-7-20(34)29(27(21)35)41-31-30-22(37-15-38-31)9-10-25(40-30)43-16-39-28-18(3-1-5-23(28)43)17-11-13-36-14-12-17/h1-10,15-17,36,42H,11-14H2,(H,37,38,41)
InChIKeyKOFLHFJZFCUBSX-UHFFFAOYSA-N
XLogP6.96
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.56
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

1-(3,4-Dichlorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469119
2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343765
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-3,4-dichlorobenzenesulfonamide
CID 57344893
US12139488, Example 521
CID 166081245
US12139488, Example 520
CID 166081255
US12139488, Example 511
CID 166081306
US12139488, Example 465
CID 166081314
US12139488, Example 628
CID 166081350
US12139488, Example 499
CID 166081399
US12139488, Example 382
CID 166081419
US12139488, Example 483
CID 166081420
US12139488, Example 467
CID 166081439

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081695) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(C6CCNCC6)cccc54)nc23)c1F)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is KOFLHFJZFCUBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F2N8O2S/c32-19-4-2-6-24(26(19)33)46(44,45)42-21-8-7-20(34)29(27(21)35)41-31-30-22(37-15-38-31)9-10-25(40-30)43-16-39-28-18(3-1-5-23(28)43)17-11-13-36-14-12-17/h1-10,15-17,36,42H,11-14H2,(H,37,38,41).
What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 681.56 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-piperidin-4-ylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).