(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide

C16H16N2O3S — CID 7375379

IUPAC(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-3-9-15(10-4-11)22-12(2)16(19)17-13-5-7-14(8-6-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQXEXVMJLKIICFT-LBPRGKRZSA-N
MW316.38 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide

(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide (PubChem CID 7375379) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
PubChem CID7375379
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-3-9-15(10-4-11)22-12(2)16(19)17-13-5-7-14(8-6-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQXEXVMJLKIICFT-LBPRGKRZSA-N
XLogP4.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.02
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-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
(2S)-N-(5-methyl-2-pyridinyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 40952784
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide (CID 7375379) is (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide?
The InChIKey is QXEXVMJLKIICFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-3-9-15(10-4-11)22-12(2)16(19)17-13-5-7-14(8-6-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide?
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide has a molecular weight of 316.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 7375379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).