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

C28H24Cl2N2O7S2 — CID 99667613

IUPACethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2N2O7S2/c1-3-39-28(34)26(17(2)33)24-16-25(31-40(35,36)20-12-8-18(29)9-13-20)22-6-4-5-7-23(22)27(24)32-41(37,38)21-14-10-19(30)11-15-21/h4-16,26,31-32H,3H2,1-2H3/t26-/m1/s1
InChIKeyUYHFLFYRGWPHRD-AREMUKBSSA-N
MW635.55 g/mol
LogP5.98
Rot. Bonds10

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

ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (PubChem CID 99667613) has the molecular formula C28H24Cl2N2O7S2 and a molecular weight of 635.55 g/mol. Its IUPAC name is ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
PubChem CID99667613
Molecular FormulaC28H24Cl2N2O7S2
Molecular Weight635.55 g/mol
Exact Mass634.04
IUPAC Nameethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2N2O7S2/c1-3-39-28(34)26(17(2)33)24-16-25(31-40(35,36)20-12-8-18(29)9-13-20)22-6-4-5-7-23(22)27(24)32-41(37,38)21-14-10-19(30)11-15-21/h4-16,26,31-32H,3H2,1-2H3/t26-/m1/s1
InChIKeyUYHFLFYRGWPHRD-AREMUKBSSA-N
XLogP5.98
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.55
LogP ≤ 55.98
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 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 5000421
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
CID 6215666
4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
CID 119057445
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
(1-amino-1-oxopropan-2-yl) 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42900642
6-ethoxy-N-[4-[(6-ethoxy-3-pyridinyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]pyridine-3-sulfonamide
CID 177442010
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate (CID 99667613) is ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
The InChIKey is UYHFLFYRGWPHRD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24Cl2N2O7S2/c1-3-39-28(34)26(17(2)33)24-16-25(31-40(35,36)20-12-8-18(29)9-13-20)22-6-4-5-7-23(22)27(24)32-41(37,38)21-14-10-19(30)11-15-21/h4-16,26,31-32H,3H2,1-2H3/t26-/m1/s1.
What are the key properties of ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate?
ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate has a molecular weight of 635.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate is sourced from PubChem (CID 99667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).