tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate

C24H31NO6S — CID 161166177

IUPACtert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
SMILESCC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO6S/c1-17(14-18(2)23(26)31-24(3,4)5)15-19-6-8-20(9-7-19)16-32(29,30)22-12-10-21(11-13-22)25(27)28/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyUQOJZYKJHKDRSV-QNSVNVJESA-N
MW461.58 g/mol
LogP5.12
Rot. Bonds9

About tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate

tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate (PubChem CID 161166177) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
PubChem CID161166177
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Nametert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
SMILESCC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO6S/c1-17(14-18(2)23(26)31-24(3,4)5)15-19-6-8-20(9-7-19)16-32(29,30)22-12-10-21(11-13-22)25(27)28/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyUQOJZYKJHKDRSV-QNSVNVJESA-N
XLogP5.12
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
CID 90929181
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684
methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
CID 135058012
Methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
CID 146165732
1-(4-Acetylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 162413849
Cyclohexanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The IUPAC name of tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate (CID 161166177) is tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate.
What is the SMILES notation for tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The canonical SMILES for tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate is CC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The InChIKey is UQOJZYKJHKDRSV-QNSVNVJESA-N. The full InChI is InChI=1S/C24H31NO6S/c1-17(14-18(2)23(26)31-24(3,4)5)15-19-6-8-20(9-7-19)16-32(29,30)22-12-10-21(11-13-22)25(27)28/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1.
What are the key properties of tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate has a molecular weight of 461.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate is sourced from PubChem (CID 161166177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).