1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride

C16H24ClN3O5S — CID 120714407

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O5S.ClH/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-9-6-12(7-10-18)14-3-2-8-17-14;/h4-5,11-12,14,17H,2-3,6-10H2,1H3;1H
InChIKeySGHFRYNFCDZCOW-UHFFFAOYSA-N
MW405.90 g/mol
LogP2.18
Rot. Bonds5

About 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride

1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride (PubChem CID 120714407) has the molecular formula C16H24ClN3O5S and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
PubChem CID120714407
Molecular FormulaC16H24ClN3O5S
Molecular Weight405.90 g/mol
Exact Mass405.11
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O5S.ClH/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-9-6-12(7-10-18)14-3-2-8-17-14;/h4-5,11-12,14,17H,2-3,6-10H2,1H3;1H
InChIKeySGHFRYNFCDZCOW-UHFFFAOYSA-N
XLogP2.18
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.18
H-Bond Donors ≤ 51
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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Related Compounds

N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-(2-methoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714166
1-(3-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714337
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-(3,4-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714288
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714348
2-methyl-5-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120714185
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride (CID 120714407) is 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride is COc1ccc(S(=O)(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
The InChIKey is SGHFRYNFCDZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S.ClH/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-9-6-12(7-10-18)14-3-2-8-17-14;/h4-5,11-12,14,17H,2-3,6-10H2,1H3;1H.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride?
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride is sourced from PubChem (CID 120714407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).