tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate

C26H23Cl2N3O4S — CID 58496812

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3ncccn3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H23Cl2N3O4S/c1-26(2,3)35-24(32)16-31(36(33,34)23-14-20(27)13-21(28)15-23)22-8-7-17-11-19(6-5-18(17)12-22)25-29-9-4-10-30-25/h4-15H,16H2,1-3H3
InChIKeyNWSDAWWNSKLNFO-UHFFFAOYSA-N
MW544.46 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate (PubChem CID 58496812) has the molecular formula C26H23Cl2N3O4S and a molecular weight of 544.46 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
PubChem CID58496812
Molecular FormulaC26H23Cl2N3O4S
Molecular Weight544.46 g/mol
Exact Mass543.08
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3ncccn3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H23Cl2N3O4S/c1-26(2,3)35-24(32)16-31(36(33,34)23-14-20(27)13-21(28)15-23)22-8-7-17-11-19(6-5-18(17)12-22)25-29-9-4-10-30-25/h4-15H,16H2,1-3H3
InChIKeyNWSDAWWNSKLNFO-UHFFFAOYSA-N
XLogP6.14
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59277161
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
CID 91410290
[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-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate
CID 59277114
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate (CID 58496812) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2cc(-c3ncccn3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate?
The InChIKey is NWSDAWWNSKLNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4S/c1-26(2,3)35-24(32)16-31(36(33,34)23-14-20(27)13-21(28)15-23)22-8-7-17-11-19(6-5-18(17)12-22)25-29-9-4-10-30-25/h4-15H,16H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate has a molecular weight of 544.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate is sourced from PubChem (CID 58496812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).