4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide

C32H26F2N4O3S — CID 5330831

IUPAC4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide
SMILESNc1nc(Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C32H26F2N4O3S/c33-27-12-7-13-28(34)30(27)31(39)26-18-19-29(37-32(26)35)36-24-14-16-25(17-15-24)42(40,41)38(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-19H,20-21H2,(H3,35,36,37)
InChIKeyXDTBOTLRLUAYPK-UHFFFAOYSA-N
MW584.65 g/mol
LogP6.31
Rot. Bonds10

About 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide

4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide (PubChem CID 5330831) has the molecular formula C32H26F2N4O3S and a molecular weight of 584.65 g/mol. Its IUPAC name is 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide
PubChem CID5330831
Molecular FormulaC32H26F2N4O3S
Molecular Weight584.65 g/mol
Exact Mass584.17
IUPAC Name4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide
SMILESNc1nc(Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C32H26F2N4O3S/c33-27-12-7-13-28(34)30(27)31(39)26-18-19-29(37-32(26)35)36-24-14-16-25(17-15-24)42(40,41)38(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-19H,20-21H2,(H3,35,36,37)
InChIKeyXDTBOTLRLUAYPK-UHFFFAOYSA-N
XLogP6.31
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane
CID 143055004
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[[benzenesulfonyl(benzyl)amino]methyl]benzamide
CID 91589407
1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
CID 23661274
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
5-[benzyl(ethyl)sulfamoyl]-N-(4-ethylphenyl)-2-fluorobenzamide
CID 5153096
methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
CID 120664186
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
CID 20967378
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide?
The IUPAC name of 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide (CID 5330831) is 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide?
The canonical SMILES for 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide is Nc1nc(Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide?
The InChIKey is XDTBOTLRLUAYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O3S/c33-27-12-7-13-28(34)30(27)31(39)26-18-19-29(37-32(26)35)36-24-14-16-25(17-15-24)42(40,41)38(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-19H,20-21H2,(H3,35,36,37).
What are the key properties of 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide?
4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide has a molecular weight of 584.65 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]-N,N-dibenzylbenzenesulfonamide is sourced from PubChem (CID 5330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).