(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine

C18H27N3O5S — CID 98727455

IUPAC(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](N2[C@@H](C)CC[C@@H]2C)C1
InChIInChI=1S/C18H27N3O5S/c1-13-6-7-14(2)20(13)16-5-4-10-19(12-16)27(24,25)18-9-8-15(21(22)23)11-17(18)26-3/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyWBKPWTDSOJYJKG-DZKIICNBSA-N
MW397.50 g/mol
LogP2.63
Rot. Bonds5

About (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine

(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine (PubChem CID 98727455) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
PubChem CID98727455
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](N2[C@@H](C)CC[C@@H]2C)C1
InChIInChI=1S/C18H27N3O5S/c1-13-6-7-14(2)20(13)16-5-4-10-19(12-16)27(24,25)18-9-8-15(21(22)23)11-17(18)26-3/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyWBKPWTDSOJYJKG-DZKIICNBSA-N
XLogP2.63
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.63
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 (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine (CID 98727455) is (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](N2[C@@H](C)CC[C@@H]2C)C1.
What is the InChIKey of (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine?
The InChIKey is WBKPWTDSOJYJKG-DZKIICNBSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-13-6-7-14(2)20(13)16-5-4-10-19(12-16)27(24,25)18-9-8-15(21(22)23)11-17(18)26-3/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3/t13-,14-,16-/m0/s1.
What are the key properties of (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine?
(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine has a molecular weight of 397.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 98727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).