4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C26H26N4O4S2 — CID 41115150

IUPAC4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)sc2c1
InChIInChI=1S/C26H26N4O4S2/c1-28(20-6-4-3-5-7-20)36(32,33)22-11-8-19(9-12-22)25(31)29-14-16-30(17-15-29)26-27-23-13-10-21(34-2)18-24(23)35-26/h3-13,18H,14-17H2,1-2H3
InChIKeyIKYYGRJYDSLAAK-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.09
Rot. Bonds6

About 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 41115150) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID41115150
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)sc2c1
InChIInChI=1S/C26H26N4O4S2/c1-28(20-6-4-3-5-7-20)36(32,33)22-11-8-19(9-12-22)25(31)29-14-16-30(17-15-29)26-27-23-13-10-21(34-2)18-24(23)35-26/h3-13,18H,14-17H2,1-2H3
InChIKeyIKYYGRJYDSLAAK-UHFFFAOYSA-N
XLogP4.09
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43981662
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 16938640
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 41115150) is 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is COc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)sc2c1.
What is the InChIKey of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is IKYYGRJYDSLAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-28(20-6-4-3-5-7-20)36(32,33)22-11-8-19(9-12-22)25(31)29-14-16-30(17-15-29)26-27-23-13-10-21(34-2)18-24(23)35-26/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 522.65 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 41115150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).