8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C27H21N3O6S — CID 22786474

IUPAC8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21N3O6S/c1-16(25(31)28-18-8-12-20(13-9-18)30(35)36)37-21-14-10-19(11-15-21)29-26(32)22-6-2-4-17-5-3-7-23(24(17)22)27(33)34/h2-16H,1H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyAAWUNUCHXJUTIH-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.82
Rot. Bonds8

About 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786474) has the molecular formula C27H21N3O6S and a molecular weight of 515.55 g/mol. Its IUPAC name is 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786474
Molecular FormulaC27H21N3O6S
Molecular Weight515.55 g/mol
Exact Mass515.12
IUPAC Name8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21N3O6S/c1-16(25(31)28-18-8-12-20(13-9-18)30(35)36)37-21-14-10-19(11-15-21)29-26(32)22-6-2-4-17-5-3-7-23(24(17)22)27(33)34/h2-16H,1H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyAAWUNUCHXJUTIH-UHFFFAOYSA-N
XLogP5.82
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.82
H-Bond Donors ≤ 53
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-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
8-[[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786490
8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
8-[[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786463
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786474) is 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CC(Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is AAWUNUCHXJUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6S/c1-16(25(31)28-18-8-12-20(13-9-18)30(35)36)37-21-14-10-19(11-15-21)29-26(32)22-6-2-4-17-5-3-7-23(24(17)22)27(33)34/h2-16H,1H3,(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).