N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide

C23H26F2N4O3S2 — CID 41116441

IUPACN-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C23H26F2N4O3S2/c1-3-4-9-27(2)34(31,32)18-7-5-16(6-8-18)22(30)28-10-12-29(13-11-28)23-26-21-19(25)14-17(24)15-20(21)33-23/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyWZKMRNPAQYMOEY-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.96
Rot. Bonds7

About N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide

N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 41116441) has the molecular formula C23H26F2N4O3S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID41116441
Molecular FormulaC23H26F2N4O3S2
Molecular Weight508.62 g/mol
Exact Mass508.14
IUPAC NameN-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C23H26F2N4O3S2/c1-3-4-9-27(2)34(31,32)18-7-5-16(6-8-18)22(30)28-10-12-29(13-11-28)23-26-21-19(25)14-17(24)15-20(21)33-23/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyWZKMRNPAQYMOEY-UHFFFAOYSA-N
XLogP3.96
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide 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

N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41115349
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116427
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116409
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 7539639
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
N-cyclohexyl-4-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981887
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (CID 41116441) is N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.
What is the InChIKey of N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is WZKMRNPAQYMOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S2/c1-3-4-9-27(2)34(31,32)18-7-5-16(6-8-18)22(30)28-10-12-29(13-11-28)23-26-21-19(25)14-17(24)15-20(21)33-23/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 41116441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).