tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C30H28Cl2N2O5S — CID 58497002

IUPACtert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(C(=O)NCc3ccccc3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H28Cl2N2O5S/c1-30(2,3)39-28(35)19-34(40(37,38)27-16-24(31)15-25(32)17-27)26-12-11-21-13-23(10-9-22(21)14-26)29(36)33-18-20-7-5-4-6-8-20/h4-17H,18-19H2,1-3H3,(H,33,36)
InChIKeyMNPPQVRHEFYOKY-UHFFFAOYSA-N
MW599.54 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 58497002) has the molecular formula C30H28Cl2N2O5S and a molecular weight of 599.54 g/mol. Its IUPAC name is tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID58497002
Molecular FormulaC30H28Cl2N2O5S
Molecular Weight599.54 g/mol
Exact Mass598.11
IUPAC Nametert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(C(=O)NCc3ccccc3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H28Cl2N2O5S/c1-30(2,3)39-28(35)19-34(40(37,38)27-16-24(31)15-25(32)17-27)26-12-11-21-13-23(10-9-22(21)14-26)29(36)33-18-20-7-5-4-6-8-20/h4-17H,18-19H2,1-3H3,(H,33,36)
InChIKeyMNPPQVRHEFYOKY-UHFFFAOYSA-N
XLogP6.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
[N-[7-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalene-2-carboximidoyl]-C-methylcarbonimidoyl]oxidanium
CID 143878829
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
tert-butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496774
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 58497002) is tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2cc(C(=O)NCc3ccccc3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is MNPPQVRHEFYOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N2O5S/c1-30(2,3)39-28(35)19-34(40(37,38)27-16-24(31)15-25(32)17-27)26-12-11-21-13-23(10-9-22(21)14-26)29(36)33-18-20-7-5-4-6-8-20/h4-17H,18-19H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 599.54 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 58497002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).