2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid

C25H18Cl2N2O3S — CID 143878936

IUPAC2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C25H18Cl2N2O3S/c26-16-12-17(27)14-19(13-16)33-29(15-24(30)31)23-11-5-8-20-21(23)9-4-10-22(20)25(32)28-18-6-2-1-3-7-18/h1-14H,15H2,(H,28,32)(H,30,31)
InChIKeyUDNRHLRZLASRER-UHFFFAOYSA-N
MW497.40 g/mol
LogP7.00
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid (PubChem CID 143878936) has the molecular formula C25H18Cl2N2O3S and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
PubChem CID143878936
Molecular FormulaC25H18Cl2N2O3S
Molecular Weight497.40 g/mol
Exact Mass496.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C25H18Cl2N2O3S/c26-16-12-17(27)14-19(13-16)33-29(15-24(30)31)23-11-5-8-20-21(23)9-4-10-22(20)25(32)28-18-6-2-1-3-7-18/h1-14H,15H2,(H,28,32)(H,30,31)
InChIKeyUDNRHLRZLASRER-UHFFFAOYSA-N
XLogP7.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
CID 143878808
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878805
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878847
5-chloro-N-(3,5-dichlorophenyl)naphthalene-1-carboxamide
CID 17102050
2-[[4-[carboxymethyl(naphthalen-1-ylsulfanyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfanylamino]acetic acid
CID 154653313
3,5-dichloro-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17133465
2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
CID 88859884
4-acetyl-N-phenylnaphthalene-1-carboxamide
CID 70204412
2-anilino-N-(3,5-dichlorophenyl)benzamide
CID 54784944
2,3-dichloro-N-phenylbenzamide
CID 7732866
2-[methyl(methylsulfanyl)amino]-N-phenylbenzamide
CID 166075223

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid (CID 143878936) is 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid is O=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid?
The InChIKey is UDNRHLRZLASRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3S/c26-16-12-17(27)14-19(13-16)33-29(15-24(30)31)23-11-5-8-20-21(23)9-4-10-22(20)25(32)28-18-6-2-1-3-7-18/h1-14H,15H2,(H,28,32)(H,30,31).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid has a molecular weight of 497.40 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 143878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).