2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide

C11H15N3O3S — CID 63961663

IUPAC2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
SMILESCSCCCNC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H15N3O3S/c1-18-6-2-5-13-11(15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7H,2,5-6,12H2,1H3,(H,13,15)
InChIKeyYWPIEESQNKBUBU-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.66
Rot. Bonds6

About 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide

2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide (PubChem CID 63961663) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
PubChem CID63961663
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
SMILESCSCCCNC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H15N3O3S/c1-18-6-2-5-13-11(15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7H,2,5-6,12H2,1H3,(H,13,15)
InChIKeyYWPIEESQNKBUBU-UHFFFAOYSA-N
XLogP1.66
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 113429986
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
2-amino-N-(3-methylsulfanylpropyl)benzamide;hydrochloride
CID 119944236
2-amino-N-(3-cyclopentylpropyl)-5-nitrobenzamide
CID 104877743
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
3-amino-N-(3-methylsulfanylpropyl)naphthalene-2-carboxamide
CID 63957570
2-amino-4,5-difluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63983038
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide (CID 63961663) is 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide is CSCCCNC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide?
The InChIKey is YWPIEESQNKBUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-18-6-2-5-13-11(15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7H,2,5-6,12H2,1H3,(H,13,15).
What are the key properties of 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide?
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide has a molecular weight of 269.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 63961663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).