(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride

C18H19Cl2N3O3S — CID 119376563

IUPAC(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3S.ClH/c19-12-1-4-15(5-2-12)26-17-6-3-14(22(24)25)11-16(17)18(23)21-9-7-13(20)8-10-21;/h1-6,11,13H,7-10,20H2;1H
InChIKeyOWFUFNLRUYOUOB-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.38
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride

(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride (PubChem CID 119376563) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
PubChem CID119376563
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3S.ClH/c19-12-1-4-15(5-2-12)26-17-6-3-14(22(24)25)11-16(17)18(23)21-9-7-13(20)8-10-21;/h1-6,11,13H,7-10,20H2;1H
InChIKeyOWFUFNLRUYOUOB-UHFFFAOYSA-N
XLogP4.38
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
(4-aminopiperidin-1-yl)-(2,4-dichlorophenyl)methanone;hydrochloride
CID 119376590
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride (CID 119376563) is (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride is Cl.NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride?
The InChIKey is OWFUFNLRUYOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S.ClH/c19-12-1-4-15(5-2-12)26-17-6-3-14(22(24)25)11-16(17)18(23)21-9-7-13(20)8-10-21;/h1-6,11,13H,7-10,20H2;1H.
What are the key properties of (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride?
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride has a molecular weight of 428.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride is sourced from PubChem (CID 119376563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).