(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol

C19H30N3O6S+ — CID 9291705

IUPAC(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H29N3O6S/c1-15-5-4-8-20(12-15)13-16(23)14-28-19-7-6-17(11-18(19)22(24)25)29(26,27)21-9-2-3-10-21/h6-7,11,15-16,23H,2-5,8-10,12-14H2,1H3/p+1/t15-,16-/m0/s1
InChIKeyGWHXNEACRWHVJR-HOTGVXAUSA-O
MW428.53 g/mol
LogP0.43
Rot. Bonds8

About (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol

(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol (PubChem CID 9291705) has the molecular formula C19H30N3O6S+ and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
PubChem CID9291705
Molecular FormulaC19H30N3O6S+
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Name(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H29N3O6S/c1-15-5-4-8-20(12-15)13-16(23)14-28-19-7-6-17(11-18(19)22(24)25)29(26,27)21-9-2-3-10-21/h6-7,11,15-16,23H,2-5,8-10,12-14H2,1H3/p+1/t15-,16-/m0/s1
InChIKeyGWHXNEACRWHVJR-HOTGVXAUSA-O
XLogP0.43
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.43
H-Bond Donors ≤ 52
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

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 6926944
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 51980694
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
(2R)-N-cyclopropyl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propanamide
CID 7290621
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol (CID 9291705) is (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol is C[C@H]1CCC[NH+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is GWHXNEACRWHVJR-HOTGVXAUSA-O. The full InChI is InChI=1S/C19H29N3O6S/c1-15-5-4-8-20(12-15)13-16(23)14-28-19-7-6-17(11-18(19)22(24)25)29(26,27)21-9-2-3-10-21/h6-7,11,15-16,23H,2-5,8-10,12-14H2,1H3/p+1/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 428.53 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 9291705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).