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

C24H30N4O4S2 — CID 41116133

IUPACN-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O4S2/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
InChIKeyQQKQLVRKKHZSGX-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.69
Rot. Bonds8

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

N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 41116133) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID41116133
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC NameN-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O4S2/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
InChIKeyQQKQLVRKKHZSGX-UHFFFAOYSA-N
XLogP3.69
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
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
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981824

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide (CID 41116133) is N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1.
What is the InChIKey of N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is QQKQLVRKKHZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/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-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide?
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 41116133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).