2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide

C22H20N4O4S — CID 46553499

IUPAC2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N4O4S/c1-15(31-20-13-11-19(12-14-20)26(29)30)21(27)23-17-7-9-18(10-8-17)25-22(28)24-16-5-3-2-4-6-16/h2-15H,1H3,(H,23,27)(H2,24,25,28)
InChIKeyHBOBMEZCLYFYRX-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.36
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide

2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide (PubChem CID 46553499) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
PubChem CID46553499
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N4O4S/c1-15(31-20-13-11-19(12-14-20)26(29)30)21(27)23-17-7-9-18(10-8-17)25-22(28)24-16-5-3-2-4-6-16/h2-15H,1H3,(H,23,27)(H2,24,25,28)
InChIKeyHBOBMEZCLYFYRX-UHFFFAOYSA-N
XLogP5.36
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.36
H-Bond Donors ≤ 53
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-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 19712403
(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
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786474

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide (CID 46553499) is 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide?
The InChIKey is HBOBMEZCLYFYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-15(31-20-13-11-19(12-14-20)26(29)30)21(27)23-17-7-9-18(10-8-17)25-22(28)24-16-5-3-2-4-6-16/h2-15H,1H3,(H,23,27)(H2,24,25,28).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide?
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide has a molecular weight of 436.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 46553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).