(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide

C16H17N3O3S — CID 97030696

IUPAC(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
SMILESC[C@H](Sc1ccccn1)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-12(23-15-4-2-3-10-17-15)16(20)18-11-9-13-5-7-14(8-6-13)19(21)22/h2-8,10,12H,9,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyGMQDGOUDYIEMFM-LBPRGKRZSA-N
MW331.40 g/mol
LogP2.83
Rot. Bonds7

About (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide

(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide (PubChem CID 97030696) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
PubChem CID97030696
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
SMILESC[C@H](Sc1ccccn1)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-12(23-15-4-2-3-10-17-15)16(20)18-11-9-13-5-7-14(8-6-13)19(21)22/h2-8,10,12H,9,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyGMQDGOUDYIEMFM-LBPRGKRZSA-N
XLogP2.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.83
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-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 51234182
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
N-[(1-hydroxycyclopentyl)methyl]-2-pyridin-2-ylsulfanylpropanamide
CID 111977244
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
CID 101264509
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
(2R)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 129370764

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide (CID 97030696) is (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide is C[C@H](Sc1ccccn1)C(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide?
The InChIKey is GMQDGOUDYIEMFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-12(23-15-4-2-3-10-17-15)16(20)18-11-9-13-5-7-14(8-6-13)19(21)22/h2-8,10,12H,9,11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide?
(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide has a molecular weight of 331.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide is sourced from PubChem (CID 97030696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).