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

C21H23N3O6S3 — CID 86295679

IUPACN-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C21H23N3O6S3/c1-32(27,28)13-21(26)9-11-24(12-10-21)20(25)15-5-7-16(8-6-15)23-33(29,30)18-4-2-3-17-19(18)22-14-31-17/h2-8,14,23,26H,9-13H2,1H3
InChIKeyWNFCUPXGQFWQKT-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.11
Rot. Bonds6

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

N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 86295679) has the molecular formula C21H23N3O6S3 and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID86295679
Molecular FormulaC21H23N3O6S3
Molecular Weight509.63 g/mol
Exact Mass509.07
IUPAC NameN-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C21H23N3O6S3/c1-32(27,28)13-21(26)9-11-24(12-10-21)20(25)15-5-7-16(8-6-15)23-33(29,30)18-4-2-3-17-19(18)22-14-31-17/h2-8,14,23,26H,9-13H2,1H3
InChIKeyWNFCUPXGQFWQKT-UHFFFAOYSA-N
XLogP2.11
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 86295679) is N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is WNFCUPXGQFWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S3/c1-32(27,28)13-21(26)9-11-24(12-10-21)20(25)15-5-7-16(8-6-15)23-33(29,30)18-4-2-3-17-19(18)22-14-31-17/h2-8,14,23,26H,9-13H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 86295679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).