dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C27H31NO6S — CID 15423564

IUPACdipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C#N)cc32)cc1
InChIInChI=1S/C27H31NO6S/c1-17(2)33-25(29)27(26(30)34-18(3)4)13-21-9-8-20(15-28)12-24(21)22(14-27)16-35(31,32)23-10-6-19(5)7-11-23/h6-12,17-18,22H,13-14,16H2,1-5H3
InChIKeyZAZCCWBIRULUBK-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.26
Rot. Bonds7

About dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 15423564) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID15423564
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Namedipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C#N)cc32)cc1
InChIInChI=1S/C27H31NO6S/c1-17(2)33-25(29)27(26(30)34-18(3)4)13-21-9-8-20(15-28)12-24(21)22(14-27)16-35(31,32)23-10-6-19(5)7-11-23/h6-12,17-18,22H,13-14,16H2,1-5H3
InChIKeyZAZCCWBIRULUBK-UHFFFAOYSA-N
XLogP4.26
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 15423564) is dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is Cc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C#N)cc32)cc1.
What is the InChIKey of dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is ZAZCCWBIRULUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-17(2)33-25(29)27(26(30)34-18(3)4)13-21-9-8-20(15-28)12-24(21)22(14-27)16-35(31,32)23-10-6-19(5)7-11-23/h6-12,17-18,22H,13-14,16H2,1-5H3.
What are the key properties of dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 497.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 6-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 15423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).