tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate

C26H35N3O6S — CID 126559753

IUPACtert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2C[C@H](C)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1
InChIInChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)15-23(25(30)35-26(4,5)6)27-16-19(2)28(20(3)17-27)36(33,34)24-10-8-7-9-22(24)29(31)32/h7-14,19-20,23H,15-17H2,1-6H3/t19-,20-,23-/m0/s1
InChIKeyJTKGTFFBXXRBFO-JTAQYXEDSA-N
MW517.65 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate

tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate (PubChem CID 126559753) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
PubChem CID126559753
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Nametert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2C[C@H](C)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1
InChIInChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)15-23(25(30)35-26(4,5)6)27-16-19(2)28(20(3)17-27)36(33,34)24-10-8-7-9-22(24)29(31)32/h7-14,19-20,23H,15-17H2,1-6H3/t19-,20-,23-/m0/s1
InChIKeyJTKGTFFBXXRBFO-JTAQYXEDSA-N
XLogP3.94
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
CID 138659849
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 138659847
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate
CID 138659899
tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
CID 160609957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate (CID 126559753) is tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate is Cc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2C[C@H](C)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate?
The InChIKey is JTKGTFFBXXRBFO-JTAQYXEDSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)15-23(25(30)35-26(4,5)6)27-16-19(2)28(20(3)17-27)36(33,34)24-10-8-7-9-22(24)29(31)32/h7-14,19-20,23H,15-17H2,1-6H3/t19-,20-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate?
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate has a molecular weight of 517.65 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 126559753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).