(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride

C18H20ClN3O3S — CID 119381599

IUPAC(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1
InChIInChI=1S/C18H19N3O3S.ClH/c19-13-5-4-10-20(12-13)18(22)16-11-14(21(23)24)8-9-17(16)25-15-6-2-1-3-7-15;/h1-3,6-9,11,13H,4-5,10,12,19H2;1H
InChIKeyXVIZWFNPFWUHAG-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.73
Rot. Bonds4

About (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride

(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119381599) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
PubChem CID119381599
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1
InChIInChI=1S/C18H19N3O3S.ClH/c19-13-5-4-10-20(12-13)18(22)16-11-14(21(23)24)8-9-17(16)25-15-6-2-1-3-7-15;/h1-3,6-9,11,13H,4-5,10,12,19H2;1H
InChIKeyXVIZWFNPFWUHAG-UHFFFAOYSA-N
XLogP3.73
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.73
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

(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 120512682
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride (CID 119381599) is (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride is Cl.NC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is XVIZWFNPFWUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.ClH/c19-13-5-4-10-20(12-13)18(22)16-11-14(21(23)24)8-9-17(16)25-15-6-2-1-3-7-15;/h1-3,6-9,11,13H,4-5,10,12,19H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride?
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 393.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119381599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).