N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C24H29N3O4S2 — CID 90418896

IUPACN-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C24H29N3O4S2/c1-17(2)10-11-24(29)12-14-27(15-13-24)23(28)18-6-8-19(9-7-18)26-33(30,31)21-5-3-4-20-22(21)25-16-32-20/h3-9,16-17,26,29H,10-15H2,1-2H3
InChIKeyVMUWFFNDGPLYIU-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90418896) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90418896
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C24H29N3O4S2/c1-17(2)10-11-24(29)12-14-27(15-13-24)23(28)18-6-8-19(9-7-18)26-33(30,31)21-5-3-4-20-22(21)25-16-32-20/h3-9,16-17,26,29H,10-15H2,1-2H3
InChIKeyVMUWFFNDGPLYIU-UHFFFAOYSA-N
XLogP4.50
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90418896) is N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CC(C)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is VMUWFFNDGPLYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-17(2)10-11-24(29)12-14-27(15-13-24)23(28)18-6-8-19(9-7-18)26-33(30,31)21-5-3-4-20-22(21)25-16-32-20/h3-9,16-17,26,29H,10-15H2,1-2H3.
What are the key properties of N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 487.65 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90418896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).