[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

C24H21ClN4O2S2 — CID 146582761

IUPAC[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C24H21ClN4O2S2/c25-19-5-2-1-4-18(19)24(31)12-14-29(15-13-24)23(30)16-8-10-17(11-9-16)27-32-20-6-3-7-21-22(20)26-28-33-21/h1-11,27,31H,12-15H2
InChIKeyBXUATUFYXJEQQC-UHFFFAOYSA-N
MW497.05 g/mol
LogP5.59
Rot. Bonds5

About [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 146582761) has the molecular formula C24H21ClN4O2S2 and a molecular weight of 497.05 g/mol. Its IUPAC name is [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID146582761
Molecular FormulaC24H21ClN4O2S2
Molecular Weight497.05 g/mol
Exact Mass496.08
IUPAC Name[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C24H21ClN4O2S2/c25-19-5-2-1-4-18(19)24(31)12-14-29(15-13-24)23(30)16-8-10-17(11-9-16)27-32-20-6-3-7-21-22(20)26-28-33-21/h1-11,27,31H,12-15H2
InChIKeyBXUATUFYXJEQQC-UHFFFAOYSA-N
XLogP5.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.05
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-phenylmethanone
CID 174762267
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(naphthalen-1-ylamino)oxyphenyl]methanone
CID 144699624
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 146582761) is [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(NSc2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is BXUATUFYXJEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S2/c25-19-5-2-1-4-18(19)24(31)12-14-29(15-13-24)23(30)16-8-10-17(11-9-16)27-32-20-6-3-7-21-22(20)26-28-33-21/h1-11,27,31H,12-15H2.
What are the key properties of [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 497.05 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 146582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).