2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C27H22N2O4S — CID 22785226

IUPAC2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O4S/c1-17(25(30)29-24-12-6-8-18-7-2-3-9-21(18)24)34-20-15-13-19(14-16-20)28-26(31)22-10-4-5-11-23(22)27(32)33/h2-17H,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBFMSXXGODCAAOH-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.91
Rot. Bonds7

About 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785226) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785226
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O4S/c1-17(25(30)29-24-12-6-8-18-7-2-3-9-21(18)24)34-20-15-13-19(14-16-20)28-26(31)22-10-4-5-11-23(22)27(32)33/h2-17H,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBFMSXXGODCAAOH-UHFFFAOYSA-N
XLogP5.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498
8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
(2R)-2-(4-bromophenyl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 7785389
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785226) is 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is BFMSXXGODCAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-17(25(30)29-24-12-6-8-18-7-2-3-9-21(18)24)34-20-15-13-19(14-16-20)28-26(31)22-10-4-5-11-23(22)27(32)33/h2-17H,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).