N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide

C23H26F2N8O4S — CID 11678367

IUPACN-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(C(=O)c4c(F)cccc4F)n3)cc2)CC1
InChIInChI=1S/C23H26F2N8O4S/c1-31-11-13-32(14-12-31)10-9-19(34)30-38(36,37)16-7-5-15(6-8-16)27-23-28-22(26)33(29-23)21(35)20-17(24)3-2-4-18(20)25/h2-8H,9-14H2,1H3,(H,30,34)(H3,26,27,28,29)
InChIKeyYUCANQKNMKNWJA-UHFFFAOYSA-N
MW548.58 g/mol
LogP1.01
Rot. Bonds8

About N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 11678367) has the molecular formula C23H26F2N8O4S and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID11678367
Molecular FormulaC23H26F2N8O4S
Molecular Weight548.58 g/mol
Exact Mass548.18
IUPAC NameN-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(C(=O)c4c(F)cccc4F)n3)cc2)CC1
InChIInChI=1S/C23H26F2N8O4S/c1-31-11-13-32(14-12-31)10-9-19(34)30-38(36,37)16-7-5-15(6-8-16)27-23-28-22(26)33(29-23)21(35)20-17(24)3-2-4-18(20)25/h2-8H,9-14H2,1H3,(H,30,34)(H3,26,27,28,29)
InChIKeyYUCANQKNMKNWJA-UHFFFAOYSA-N
XLogP1.01
TPSA155.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

Jnj-7706621
CID 5330790
4-[[5-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330800
4-((5-Amino-1-benzoyl-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide
CID 5330789
4-[[5-Amino-1-(2,3,6-trifluorobenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330802
4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 5330807
1-(2,6-difluorobenzoyl)-N3-[4-(piperidin-1-ylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 5330808
4-[[3-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-5-yl]amino]-benzenesulfonamide
CID 5330813
4-[[1-(2,6-Difluoro-3-methylbenzoyl)-5-methyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398371
2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)acetamide
CID 11525251
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-3-morpholinopropanamide
CID 11533897
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-2-(2-methoxyethoxy)acetamide
CID 11562531
4-{4-[5-amino-1-(2,6-difluoro-benzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonylamino}-4-oxo-butyric acid ethyl ester
CID 11569937

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide (CID 11678367) is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(C(=O)c4c(F)cccc4F)n3)cc2)CC1.
What is the InChIKey of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is YUCANQKNMKNWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O4S/c1-31-11-13-32(14-12-31)10-9-19(34)30-38(36,37)16-7-5-15(6-8-16)27-23-28-22(26)33(29-23)21(35)20-17(24)3-2-4-18(20)25/h2-8H,9-14H2,1H3,(H,30,34)(H3,26,27,28,29).
What are the key properties of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 548.58 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 11678367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).