N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C22H18IN3O4S — CID 21169434

IUPACN-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C22H18IN3O4S/c1-14(21(27)24-17-7-5-16(23)6-8-17)31-20-11-9-18(10-12-20)25-22(28)15-3-2-4-19(13-15)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)
InChIKeyXTKFPEKZTZUPNZ-UHFFFAOYSA-N
MW547.37 g/mol
LogP5.57
Rot. Bonds7

About N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21169434) has the molecular formula C22H18IN3O4S and a molecular weight of 547.37 g/mol. Its IUPAC name is N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID21169434
Molecular FormulaC22H18IN3O4S
Molecular Weight547.37 g/mol
Exact Mass547.01
IUPAC NameN-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C22H18IN3O4S/c1-14(21(27)24-17-7-5-16(23)6-8-17)31-20-11-9-18(10-12-20)25-22(28)15-3-2-4-19(13-15)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)
InChIKeyXTKFPEKZTZUPNZ-UHFFFAOYSA-N
XLogP5.57
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
CID 46424053
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 21169434) is N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is XTKFPEKZTZUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O4S/c1-14(21(27)24-17-7-5-16(23)6-8-17)31-20-11-9-18(10-12-20)25-22(28)15-3-2-4-19(13-15)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 547.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21169434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).