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

C23H27ClN4O3S2 — CID 41115349

IUPACN-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C23H27ClN4O3S2/c1-3-4-11-26(2)33(30,31)19-8-5-17(6-9-19)22(29)27-12-14-28(15-13-27)23-25-20-10-7-18(24)16-21(20)32-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyNIMYQFNZZUPAFJ-UHFFFAOYSA-N
MW507.08 g/mol
LogP4.33
Rot. Bonds7

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

N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 41115349) has the molecular formula C23H27ClN4O3S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID41115349
Molecular FormulaC23H27ClN4O3S2
Molecular Weight507.08 g/mol
Exact Mass506.12
IUPAC NameN-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C23H27ClN4O3S2/c1-3-4-11-26(2)33(30,31)19-8-5-17(6-9-19)22(29)27-12-14-28(15-13-27)23-25-20-10-7-18(24)16-21(20)32-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyNIMYQFNZZUPAFJ-UHFFFAOYSA-N
XLogP4.33
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115037
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (CID 41115349) is N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is NIMYQFNZZUPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S2/c1-3-4-11-26(2)33(30,31)19-8-5-17(6-9-19)22(29)27-12-14-28(15-13-27)23-25-20-10-7-18(24)16-21(20)32-23/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 507.08 g/mol, XLogP of 4.33, 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-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 41115349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).