4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide

C19H22N2O4S — CID 112826642

IUPAC4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
SMILESCSc1ccc(C(=O)NC(C)c2cccc(OC(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4S/c1-12(2)25-16-7-5-6-14(10-16)13(3)20-19(22)15-8-9-18(26-4)17(11-15)21(23)24/h5-13H,1-4H3,(H,20,22)
InChIKeyRBFVPRHPWFCFJG-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.59
Rot. Bonds7

About 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide

4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide (PubChem CID 112826642) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
PubChem CID112826642
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
SMILESCSc1ccc(C(=O)NC(C)c2cccc(OC(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4S/c1-12(2)25-16-7-5-6-14(10-16)13(3)20-19(22)15-8-9-18(26-4)17(11-15)21(23)24/h5-13H,1-4H3,(H,20,22)
InChIKeyRBFVPRHPWFCFJG-UHFFFAOYSA-N
XLogP4.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.59
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-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 17402957
3-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 46487521
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
3-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide;hydrochloride
CID 119721111
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
4-(cyclopropylsulfamoyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 55713773
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
3-(difluoromethoxy)-4-methoxy-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 55743462
4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55902885

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide (CID 112826642) is 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide is CSc1ccc(C(=O)NC(C)c2cccc(OC(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide?
The InChIKey is RBFVPRHPWFCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12(2)25-16-7-5-6-14(10-16)13(3)20-19(22)15-8-9-18(26-4)17(11-15)21(23)24/h5-13H,1-4H3,(H,20,22).
What are the key properties of 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide?
4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide has a molecular weight of 374.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide is sourced from PubChem (CID 112826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).