tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate

C26H35N3O6S — CID 138659849

IUPACtert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C)[C@@H](C(=O)OC(C)(C)C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1
InChIInChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)20(3)24(25(30)35-26(4,5)6)27-15-16-28(19(2)17-27)36(33,34)23-10-8-7-9-22(23)29(31)32/h7-14,19-20,24H,15-17H2,1-6H3/t19-,20?,24-/m0/s1
InChIKeyMDHBIQBAGVZFBC-DHFSANGXSA-N
MW517.65 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate (PubChem CID 138659849) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
PubChem CID138659849
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Nametert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C)[C@@H](C(=O)OC(C)(C)C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1
InChIInChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)20(3)24(25(30)35-26(4,5)6)27-15-16-28(19(2)17-27)36(33,34)23-10-8-7-9-22(23)29(31)32/h7-14,19-20,24H,15-17H2,1-6H3/t19-,20?,24-/m0/s1
InChIKeyMDHBIQBAGVZFBC-DHFSANGXSA-N
XLogP4.11
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 ≤ 54.11
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)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
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-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
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
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 2655908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate (CID 138659849) is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate is Cc1ccc(C(C)[C@@H](C(=O)OC(C)(C)C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate?
The InChIKey is MDHBIQBAGVZFBC-DHFSANGXSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-18-11-13-21(14-12-18)20(3)24(25(30)35-26(4,5)6)27-15-16-28(19(2)17-27)36(33,34)23-10-8-7-9-22(23)29(31)32/h7-14,19-20,24H,15-17H2,1-6H3/t19-,20?,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate?
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate has a molecular weight of 517.65 g/mol, XLogP of 4.11, 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)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 138659849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).