tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C31H30Cl2N2O5S — CID 58496919

IUPACtert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCN(Cc1ccccc1)C(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C31H30Cl2N2O5S/c1-31(2,3)40-29(36)20-35(41(38,39)26-17-23(32)16-24(33)18-26)25-13-14-27-22(15-25)11-8-12-28(27)30(37)34(4)19-21-9-6-5-7-10-21/h5-18H,19-20H2,1-4H3
InChIKeyYTEFIAPVBZBWKC-UHFFFAOYSA-N
MW613.56 g/mol
LogP6.96
Rot. Bonds8

About tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 58496919) has the molecular formula C31H30Cl2N2O5S and a molecular weight of 613.56 g/mol. Its IUPAC name is tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID58496919
Molecular FormulaC31H30Cl2N2O5S
Molecular Weight613.56 g/mol
Exact Mass612.13
IUPAC Nametert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCN(Cc1ccccc1)C(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C31H30Cl2N2O5S/c1-31(2,3)40-29(36)20-35(41(38,39)26-17-23(32)16-24(33)18-26)25-13-14-27-22(15-25)11-8-12-28(27)30(37)34(4)19-21-9-6-5-7-10-21/h5-18H,19-20H2,1-4H3
InChIKeyYTEFIAPVBZBWKC-UHFFFAOYSA-N
XLogP6.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
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-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
CID 58496836
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-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
ethyl 5-[6-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 58497041
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 58496919) is tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CN(Cc1ccccc1)C(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is YTEFIAPVBZBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O5S/c1-31(2,3)40-29(36)20-35(41(38,39)26-17-23(32)16-24(33)18-26)25-13-14-27-22(15-25)11-8-12-28(27)30(37)34(4)19-21-9-6-5-7-10-21/h5-18H,19-20H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 613.56 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 58496919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).