(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol

C14H20N2O5S — CID 101201550

IUPAC(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H](O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O5S/c1-11-5-7-12(8-6-11)22(20,21)15-9-3-2-4-13(15)14(17)10-16(18)19/h5-8,13-14,17H,2-4,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyCFWDCQXIATXKIA-KGLIPLIRSA-N
MW328.39 g/mol
LogP1.18
Rot. Bonds5

About (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol

(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol (PubChem CID 101201550) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
PubChem CID101201550
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H](O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O5S/c1-11-5-7-12(8-6-11)22(20,21)15-9-3-2-4-13(15)14(17)10-16(18)19/h5-8,13-14,17H,2-4,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyCFWDCQXIATXKIA-KGLIPLIRSA-N
XLogP1.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate
CID 101395217
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol?
The IUPAC name of (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol (CID 101201550) is (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol.
What is the SMILES notation for (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol?
The canonical SMILES for (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H](O)C[N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol?
The InChIKey is CFWDCQXIATXKIA-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-11-5-7-12(8-6-11)22(20,21)15-9-3-2-4-13(15)14(17)10-16(18)19/h5-8,13-14,17H,2-4,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol?
(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol has a molecular weight of 328.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol is sourced from PubChem (CID 101201550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).