N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H22N2O3S — CID 18189683

IUPACN-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCC(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-18(15-7-5-13(2)6-8-15)20-19(22)14(3)25-17-11-9-16(10-12-17)21(23)24/h5-12,14,18H,4H2,1-3H3,(H,20,22)
InChIKeyGNRYIKRLHWREHK-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.65
Rot. Bonds7

About N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 18189683) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID18189683
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCC(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-18(15-7-5-13(2)6-8-15)20-19(22)14(3)25-17-11-9-16(10-12-17)21(23)24/h5-12,14,18H,4H2,1-3H3,(H,20,22)
InChIKeyGNRYIKRLHWREHK-UHFFFAOYSA-N
XLogP4.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 94019397
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 94011925
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
2-amino-N-[1-(4-methylphenyl)propyl]propanamide
CID 43707472
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 95358385
2-methyl-N-[1-(4-methylphenyl)propyl]butanamide
CID 134024126
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 28631748
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(3,4-dimethylphenyl)propyl]propanamide
CID 99999779
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 94012975

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 18189683) is N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide is CCC(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is GNRYIKRLHWREHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-18(15-7-5-13(2)6-8-15)20-19(22)14(3)25-17-11-9-16(10-12-17)21(23)24/h5-12,14,18H,4H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 358.46 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 18189683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).