2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide

C16H23N3O3S — CID 97330083

IUPAC2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
SMILESCCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CCCN(C)C1
InChIInChI=1S/C16H23N3O3S/c1-4-23-15-8-7-12(19(21)22)10-14(15)16(20)18(3)13-6-5-9-17(2)11-13/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1
InChIKeyNIEYZLGOVQGETH-CYBMUJFWSA-N
MW337.45 g/mol
LogP2.87
Rot. Bonds5

About 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide

2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide (PubChem CID 97330083) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
PubChem CID97330083
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
SMILESCCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CCCN(C)C1
InChIInChI=1S/C16H23N3O3S/c1-4-23-15-8-7-12(19(21)22)10-14(15)16(20)18(3)13-6-5-9-17(2)11-13/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1
InChIKeyNIEYZLGOVQGETH-CYBMUJFWSA-N
XLogP2.87
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62547833
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
4-amino-N-methyl-N-(1-methylpiperidin-3-yl)-3-nitrobenzamide
CID 62540889
2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
CID 43377423
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
4-chloro-2-hydroxy-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62546983
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 62546828
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide?
The IUPAC name of 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide (CID 97330083) is 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide?
The canonical SMILES for 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide is CCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CCCN(C)C1.
What is the InChIKey of 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide?
The InChIKey is NIEYZLGOVQGETH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-4-23-15-8-7-12(19(21)22)10-14(15)16(20)18(3)13-6-5-9-17(2)11-13/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide?
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide has a molecular weight of 337.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide is sourced from PubChem (CID 97330083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).