ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate

C30H30N2O7S2 — CID 2835145

IUPACethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30N2O7S2/c1-5-39-30(34)28(21(4)33)26-18-27(31-40(35,36)22-14-10-19(2)11-15-22)24-8-6-7-9-25(24)29(26)32-41(37,38)23-16-12-20(3)13-17-23/h6-18,28,31-32H,5H2,1-4H3
InChIKeyYFFGETRTCCAJLJ-UHFFFAOYSA-N
MW594.71 g/mol
LogP5.29
Rot. Bonds10

About ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate

ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (PubChem CID 2835145) has the molecular formula C30H30N2O7S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
PubChem CID2835145
Molecular FormulaC30H30N2O7S2
Molecular Weight594.71 g/mol
Exact Mass594.15
IUPAC Nameethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30N2O7S2/c1-5-39-30(34)28(21(4)33)26-18-27(31-40(35,36)22-14-10-19(2)11-15-22)24-8-6-7-9-25(24)29(26)32-41(37,38)23-16-12-20(3)13-17-23/h6-18,28,31-32H,5H2,1-4H3
InChIKeyYFFGETRTCCAJLJ-UHFFFAOYSA-N
XLogP5.29
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 99667613
4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
CID 119057445
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
ethyl 9-methyl-4-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]carbazole-2-carboxylate
CID 166175368
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
6-ethoxy-N-[4-[(6-ethoxy-3-pyridinyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]pyridine-3-sulfonamide
CID 177442010
methyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
CID 2486172
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
propan-2-yl 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
CID 3303024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (CID 2835145) is ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The InChIKey is YFFGETRTCCAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S2/c1-5-39-30(34)28(21(4)33)26-18-27(31-40(35,36)22-14-10-19(2)11-15-22)24-8-6-7-9-25(24)29(26)32-41(37,38)23-16-12-20(3)13-17-23/h6-18,28,31-32H,5H2,1-4H3.
What are the key properties of ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate has a molecular weight of 594.71 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is sourced from PubChem (CID 2835145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).