(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C24H44N4O4S — CID 90405062

IUPAC(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCCCN(CCCCCC)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1OCCCO1
InChIInChI=1S/C24H44N4O4S/c1-4-6-8-10-13-27(14-11-9-7-5-2)22-18-28(17-21(22)24-31-15-12-16-32-24)33(29,30)23-19-26(3)20-25-23/h19-22,24H,4-18H2,1-3H3/t21-,22-/m0/s1
InChIKeyIUJPSFAICSVBEF-VXKWHMMOSA-N
MW484.71 g/mol
LogP3.63
Rot. Bonds14

About (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405062) has the molecular formula C24H44N4O4S and a molecular weight of 484.71 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405062
Molecular FormulaC24H44N4O4S
Molecular Weight484.71 g/mol
Exact Mass484.31
IUPAC Name(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCCCN(CCCCCC)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1OCCCO1
InChIInChI=1S/C24H44N4O4S/c1-4-6-8-10-13-27(14-11-9-7-5-2)22-18-28(17-21(22)24-31-15-12-16-32-24)33(29,30)23-19-26(3)20-25-23/h19-22,24H,4-18H2,1-3H3/t21-,22-/m0/s1
InChIKeyIUJPSFAICSVBEF-VXKWHMMOSA-N
XLogP3.63
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N,N-dipentylpyrrolidin-3-amine
CID 90407406
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
CID 90407083
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90404546
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97411292
2-(chloromethyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine
CID 81211759
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407080
ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid
CID 138541430
N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 131643858
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
CID 90405862
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405062) is (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is CCCCCCN(CCCCCC)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1OCCCO1.
What is the InChIKey of (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is IUJPSFAICSVBEF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H44N4O4S/c1-4-6-8-10-13-27(14-11-9-7-5-2)22-18-28(17-21(22)24-31-15-12-16-32-24)33(29,30)23-19-26(3)20-25-23/h19-22,24H,4-18H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 484.71 g/mol, XLogP of 3.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).