(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

C17H18N4O5S — CID 9308962

IUPAC(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5S/c1-12(27-16-8-6-15(7-9-16)21(25)26)17(22)19-11-10-18-13-2-4-14(5-3-13)20(23)24/h2-9,12,18H,10-11H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyGMSMASITEIHWHP-LBPRGKRZSA-N
MW390.42 g/mol
LogP3.21
Rot. Bonds9

About (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 9308962) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID9308962
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5S/c1-12(27-16-8-6-15(7-9-16)21(25)26)17(22)19-11-10-18-13-2-4-14(5-3-13)20(23)24/h2-9,12,18H,10-11H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyGMSMASITEIHWHP-LBPRGKRZSA-N
XLogP3.21
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446039
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 9308962) is (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is GMSMASITEIHWHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-12(27-16-8-6-15(7-9-16)21(25)26)17(22)19-11-10-18-13-2-4-14(5-3-13)20(23)24/h2-9,12,18H,10-11H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 390.42 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 9308962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).