N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide

C12H16N2O4S — CID 41377475

IUPACN-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-8(7-18-2)13-12(15)9-4-5-11(19-3)10(6-9)14(16)17/h4-6,8H,7H2,1-3H3,(H,13,15)/t8-/m0/s1
InChIKeyHEZJEKBYIUBSRA-QMMMGPOBSA-N
MW284.34 g/mol
LogP2.08
Rot. Bonds6

About N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide

N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 41377475) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID41377475
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCOC[C@H](C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-8(7-18-2)13-12(15)9-4-5-11(19-3)10(6-9)14(16)17/h4-6,8H,7H2,1-3H3,(H,13,15)/t8-/m0/s1
InChIKeyHEZJEKBYIUBSRA-QMMMGPOBSA-N
XLogP2.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.08
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

N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 112826642
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide (CID 41377475) is N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide is COC[C@H](C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is HEZJEKBYIUBSRA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(7-18-2)13-12(15)9-4-5-11(19-3)10(6-9)14(16)17/h4-6,8H,7H2,1-3H3,(H,13,15)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 284.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 41377475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).