N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C24H30N4O3S3 — CID 25319467

IUPACN-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O3S3/c1-4-5-13-26(2)34(30,31)19-11-9-18(10-12-19)23(29)27-14-16-28(17-15-27)24-25-22-20(32-3)7-6-8-21(22)33-24/h6-12H,4-5,13-17H2,1-3H3
InChIKeyFBWDAAJSTGPJBL-UHFFFAOYSA-N
MW518.73 g/mol
LogP4.40
Rot. Bonds8

About N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 25319467) has the molecular formula C24H30N4O3S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID25319467
Molecular FormulaC24H30N4O3S3
Molecular Weight518.73 g/mol
Exact Mass518.15
IUPAC NameN-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O3S3/c1-4-5-13-26(2)34(30,31)19-11-9-18(10-12-19)23(29)27-14-16-28(17-15-27)24-25-22-20(32-3)7-6-8-21(22)33-24/h6-12H,4-5,13-17H2,1-3H3
InChIKeyFBWDAAJSTGPJBL-UHFFFAOYSA-N
XLogP4.40
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41115349
4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946394
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981821
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 25319467) is N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc1.
What is the InChIKey of N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is FBWDAAJSTGPJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S3/c1-4-5-13-26(2)34(30,31)19-11-9-18(10-12-19)23(29)27-14-16-28(17-15-27)24-25-22-20(32-3)7-6-8-21(22)33-24/h6-12H,4-5,13-17H2,1-3H3.
What are the key properties of N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 518.73 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 25319467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).