2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

C26H20Cl2N2O3S — CID 143878796

IUPAC2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3)cccc12
InChIInChI=1S/C26H20Cl2N2O3S/c27-18-12-19(28)14-20(13-18)34-30(16-25(31)32)24-11-5-8-21-22(24)9-4-10-23(21)26(33)29-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,29,33)(H,31,32)
InChIKeyUBPDTZDVULXZHQ-UHFFFAOYSA-N
MW511.43 g/mol
LogP6.67
Rot. Bonds8

About 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (PubChem CID 143878796) has the molecular formula C26H20Cl2N2O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
PubChem CID143878796
Molecular FormulaC26H20Cl2N2O3S
Molecular Weight511.43 g/mol
Exact Mass510.06
IUPAC Name2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3)cccc12
InChIInChI=1S/C26H20Cl2N2O3S/c27-18-12-19(28)14-20(13-18)34-30(16-25(31)32)24-11-5-8-21-22(24)9-4-10-23(21)26(33)29-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,29,33)(H,31,32)
InChIKeyUBPDTZDVULXZHQ-UHFFFAOYSA-N
XLogP6.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 56.67
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

2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
CID 143878936
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
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
CID 143878808
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878814
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 88859828
N-benzyl-2-[(3,5-dichlorophenyl)methyl-methylamino]acetamide
CID 52683480
2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
CID 88859884
5-[(3,5-dichlorophenyl)sulfanylamino]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 143878899
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (CID 143878796) is 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is O=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)NCc3ccccc3)cccc12.
What is the InChIKey of 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The InChIKey is UBPDTZDVULXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S/c27-18-12-19(28)14-20(13-18)34-30(16-25(31)32)24-11-5-8-21-22(24)9-4-10-23(21)26(33)29-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,29,33)(H,31,32).
What are the key properties of 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid has a molecular weight of 511.43 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 143878796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).