1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide

C21H24N4O4S — CID 47089818

IUPAC1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H24N4O4S/c1-14(30-17-8-6-16(7-9-17)25(28)29)21(27)23-18-4-2-3-5-19(18)24-12-10-15(11-13-24)20(22)26/h2-9,14-15H,10-13H2,1H3,(H2,22,26)(H,23,27)
InChIKeyQFJRUSWPDNBDPN-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide

1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide (PubChem CID 47089818) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide
PubChem CID47089818
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H24N4O4S/c1-14(30-17-8-6-16(7-9-17)25(28)29)21(27)23-18-4-2-3-5-19(18)24-12-10-15(11-13-24)20(22)26/h2-9,14-15H,10-13H2,1H3,(H2,22,26)(H,23,27)
InChIKeyQFJRUSWPDNBDPN-UHFFFAOYSA-N
XLogP3.42
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
1-[2-(3-aminobutanoylamino)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119870604
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
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-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630854
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide (CID 47089818) is 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide?
The InChIKey is QFJRUSWPDNBDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14(30-17-8-6-16(7-9-17)25(28)29)21(27)23-18-4-2-3-5-19(18)24-12-10-15(11-13-24)20(22)26/h2-9,14-15H,10-13H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide?
1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 47089818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).