N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C23H27N3O4S2 — CID 86296322

IUPACN-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H27N3O4S2/c1-16(2)14-23(28)10-12-26(13-11-23)22(27)17-6-8-18(9-7-17)25-32(29,30)20-5-3-4-19-21(20)24-15-31-19/h3-9,15-16,25,28H,10-14H2,1-2H3
InChIKeyBNGKOZFVWCNJPD-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.11
Rot. Bonds6

About N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 86296322) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID86296322
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC NameN-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H27N3O4S2/c1-16(2)14-23(28)10-12-26(13-11-23)22(27)17-6-8-18(9-7-17)25-32(29,30)20-5-3-4-19-21(20)24-15-31-19/h3-9,15-16,25,28H,10-14H2,1-2H3
InChIKeyBNGKOZFVWCNJPD-UHFFFAOYSA-N
XLogP4.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.11
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-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 86296322) is N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is BNGKOZFVWCNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-16(2)14-23(28)10-12-26(13-11-23)22(27)17-6-8-18(9-7-17)25-32(29,30)20-5-3-4-19-21(20)24-15-31-19/h3-9,15-16,25,28H,10-14H2,1-2H3.
What are the key properties of N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 473.62 g/mol, XLogP of 4.11, 6 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-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 86296322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).