[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate

C21H24N2O6S — CID 139193987

IUPAC[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C)C[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-15-3-9-20(10-4-15)30(27,28)22-12-11-16(2)13-19(22)14-29-21(24)17-5-7-18(8-6-17)23(25)26/h3-10,16,19H,11-14H2,1-2H3/t16-,19-/m0/s1
InChIKeySFSARPGUYMIPIL-LPHOPBHVSA-N
MW432.50 g/mol
LogP3.55
Rot. Bonds6

About [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate

[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate (PubChem CID 139193987) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate
PubChem CID139193987
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C)C[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-15-3-9-20(10-4-15)30(27,28)22-12-11-16(2)13-19(22)14-29-21(24)17-5-7-18(8-6-17)23(25)26/h3-10,16,19H,11-14H2,1-2H3/t16-,19-/m0/s1
InChIKeySFSARPGUYMIPIL-LPHOPBHVSA-N
XLogP3.55
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate (CID 139193987) is [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate is Cc1ccc(S(=O)(=O)N2CC[C@H](C)C[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate?
The InChIKey is SFSARPGUYMIPIL-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-15-3-9-20(10-4-15)30(27,28)22-12-11-16(2)13-19(22)14-29-21(24)17-5-7-18(8-6-17)23(25)26/h3-10,16,19H,11-14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate?
[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate has a molecular weight of 432.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139193987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).