4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide

C27H36N4O4S2 — CID 43981662

IUPAC4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C27H36N4O4S2/c1-19(2)17-31(18-20(3)4)37(33,34)23-9-6-21(7-10-23)26(32)29-12-14-30(15-13-29)27-28-24-11-8-22(35-5)16-25(24)36-27/h6-11,16,19-20H,12-15,17-18H2,1-5H3
InChIKeySJENXUXIIUAROG-UHFFFAOYSA-N
MW544.74 g/mol
LogP4.57
Rot. Bonds9

About 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide

4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide (PubChem CID 43981662) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
PubChem CID43981662
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Name4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C27H36N4O4S2/c1-19(2)17-31(18-20(3)4)37(33,34)23-9-6-21(7-10-23)26(32)29-12-14-30(15-13-29)27-28-24-11-8-22(35-5)16-25(24)36-27/h6-11,16,19-20H,12-15,17-18H2,1-5H3
InChIKeySJENXUXIIUAROG-UHFFFAOYSA-N
XLogP4.57
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.57
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-methyl-N-phenylbenzenesulfonamide
CID 41115150
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
(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-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
N-cyclohexyl-4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981690
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115037
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide (CID 43981662) is 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide is COc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)CC3)sc2c1.
What is the InChIKey of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The InChIKey is SJENXUXIIUAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-19(2)17-31(18-20(3)4)37(33,34)23-9-6-21(7-10-23)26(32)29-12-14-30(15-13-29)27-28-24-11-8-22(35-5)16-25(24)36-27/h6-11,16,19-20H,12-15,17-18H2,1-5H3.
What are the key properties of 4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide?
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide has a molecular weight of 544.74 g/mol, XLogP of 4.57, 9 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,N-bis(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 43981662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).