N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C20H23N3O4S — CID 55672861

IUPACN-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCN(Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C20H23N3O4S/c1-4-22(15(3)24)13-16-7-5-6-8-19(16)21-20(25)14(2)28-18-11-9-17(10-12-18)23(26)27/h5-12,14H,4,13H2,1-3H3,(H,21,25)
InChIKeyYMOJVLZQQNTGRP-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.08
Rot. Bonds8

About N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55672861) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55672861
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCN(Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C20H23N3O4S/c1-4-22(15(3)24)13-16-7-5-6-8-19(16)21-20(25)14(2)28-18-11-9-17(10-12-18)23(26)27/h5-12,14H,4,13H2,1-3H3,(H,21,25)
InChIKeyYMOJVLZQQNTGRP-UHFFFAOYSA-N
XLogP4.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.08
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-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 87006146
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788

Frequently Asked Questions

What is the IUPAC name of N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55672861) is N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is CCN(Cc1ccccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is YMOJVLZQQNTGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-22(15(3)24)13-16-7-5-6-8-19(16)21-20(25)14(2)28-18-11-9-17(10-12-18)23(26)27/h5-12,14H,4,13H2,1-3H3,(H,21,25).
What are the key properties of N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 401.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55672861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).