4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H22N6O2S3 — CID 87145780

IUPAC4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(CCc1ccncc1)Cc1csc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIInChI=1S/C21H22N6O2S3/c1-27(12-8-16-6-9-22-10-7-16)14-18-15-31-21(25-18)24-17-2-4-19(5-3-17)32(28,29)26-20-23-11-13-30-20/h2-7,9-11,13,15H,8,12,14H2,1H3,(H,23,26)(H,24,25)
InChIKeySDAUQPITWDUHHI-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.21
Rot. Bonds10

About 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145780) has the molecular formula C21H22N6O2S3 and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145780
Molecular FormulaC21H22N6O2S3
Molecular Weight486.65 g/mol
Exact Mass486.10
IUPAC Name4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(CCc1ccncc1)Cc1csc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIInChI=1S/C21H22N6O2S3/c1-27(12-8-16-6-9-22-10-7-16)14-18-15-31-21(25-18)24-17-2-4-19(5-3-17)32(28,29)26-20-23-11-13-30-20/h2-7,9-11,13,15H,8,12,14H2,1H3,(H,23,26)(H,24,25)
InChIKeySDAUQPITWDUHHI-UHFFFAOYSA-N
XLogP4.21
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145961
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145420
[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azanium tetrafluoroborate
CID 139204733
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide
CID 91648877
4-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzenesulfonamide
CID 110504080
N-methyl-4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 155312775
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145780) is 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(CCc1ccncc1)Cc1csc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1.
What is the InChIKey of 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SDAUQPITWDUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S3/c1-27(12-8-16-6-9-22-10-7-16)14-18-15-31-21(25-18)24-17-2-4-19(5-3-17)32(28,29)26-20-23-11-13-30-20/h2-7,9-11,13,15H,8,12,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 486.65 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).