N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H20N2O3S — CID 55478338

IUPACN-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C19H20N2O3S/c1-13(25-17-11-9-16(10-12-17)21(23)24)19(22)20-18(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-13,15,18H,7-8H2,1H3,(H,20,22)
InChIKeyDSHQILAZVINBHS-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.34
Rot. Bonds7

About N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55478338) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55478338
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C19H20N2O3S/c1-13(25-17-11-9-16(10-12-17)21(23)24)19(22)20-18(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-13,15,18H,7-8H2,1H3,(H,20,22)
InChIKeyDSHQILAZVINBHS-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.34
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

N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 46513490
N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55576460
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55478338) is N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is DSHQILAZVINBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13(25-17-11-9-16(10-12-17)21(23)24)19(22)20-18(15-7-8-15)14-5-3-2-4-6-14/h2-6,9-13,15,18H,7-8H2,1H3,(H,20,22).
What are the key properties of N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 356.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55478338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).