N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride

C19H22ClN3O3S — CID 120554982

IUPACN-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl
InChIInChI=1S/C19H21N3O3S.ClH/c1-13-12-20-10-9-17(13)21-19(23)16-11-14(22(24)25)7-8-18(16)26-15-5-3-2-4-6-15;/h2-8,11,13,17,20H,9-10,12H2,1H3,(H,21,23);1H
InChIKeyNEPSEPYYFDAWSU-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.90
Rot. Bonds5

About N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride

N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride (PubChem CID 120554982) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
PubChem CID120554982
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl
InChIInChI=1S/C19H21N3O3S.ClH/c1-13-12-20-10-9-17(13)21-19(23)16-11-14(22(24)25)7-8-18(16)26-15-5-3-2-4-6-15;/h2-8,11,13,17,20H,9-10,12H2,1H3,(H,21,23);1H
InChIKeyNEPSEPYYFDAWSU-UHFFFAOYSA-N
XLogP3.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
N-(3-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120557885
2-methyl-N-[(3R,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516930
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
N-(3-methylpiperidin-4-yl)-3-(3-nitrophenyl)propanamide
CID 120553171
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
2-(4-methylbenzoyl)-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120553364
5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
CID 120553465
2-benzamido-N-(3-methylpiperidin-4-yl)benzamide
CID 120557141
N-(3-methylpiperidin-4-yl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 120553539
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 16666926

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride (CID 120554982) is N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride is CC1CNCCC1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The InChIKey is NEPSEPYYFDAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.ClH/c1-13-12-20-10-9-17(13)21-19(23)16-11-14(22(24)25)7-8-18(16)26-15-5-3-2-4-6-15;/h2-8,11,13,17,20H,9-10,12H2,1H3,(H,21,23);1H.
What are the key properties of N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride has a molecular weight of 407.92 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-5-nitro-2-phenylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 120554982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).