4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide

C12H16N2O4S — CID 56824848

IUPAC4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)NC(C)C)cc1SC
InChIInChI=1S/C12H16N2O4S/c1-7(2)13-12(15)8-5-11(19-4)10(18-3)6-9(8)14(16)17/h5-7H,1-4H3,(H,13,15)
InChIKeyCYHPFMSRONBVPB-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.46
Rot. Bonds5

About 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide

4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide (PubChem CID 56824848) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
PubChem CID56824848
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)NC(C)C)cc1SC
InChIInChI=1S/C12H16N2O4S/c1-7(2)13-12(15)8-5-11(19-4)10(18-3)6-9(8)14(16)17/h5-7H,1-4H3,(H,13,15)
InChIKeyCYHPFMSRONBVPB-UHFFFAOYSA-N
XLogP2.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.46
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-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
CID 120830990
N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
CID 56824813
N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
CID 97063277
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
CID 110839097
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide (CID 56824848) is 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide is COc1cc([N+](=O)[O-])c(C(=O)NC(C)C)cc1SC.
What is the InChIKey of 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is CYHPFMSRONBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7(2)13-12(15)8-5-11(19-4)10(18-3)6-9(8)14(16)17/h5-7H,1-4H3,(H,13,15).
What are the key properties of 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide?
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 284.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 56824848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).