(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H30N4O2S — CID 90407080

IUPAC(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H30N4O2S/c1-3-4-5-9-12-21-19-14-24(13-18(19)17-10-7-6-8-11-17)27(25,26)20-15-23(2)16-22-20/h6-8,10-11,15-16,18-19,21H,3-5,9,12-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyFHUYPRYVLPAXRU-MOPGFXCFSA-N
MW390.55 g/mol
LogP2.75
Rot. Bonds9

About (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90407080) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90407080
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H30N4O2S/c1-3-4-5-9-12-21-19-14-24(13-18(19)17-10-7-6-8-11-17)27(25,26)20-15-23(2)16-22-20/h6-8,10-11,15-16,18-19,21H,3-5,9,12-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyFHUYPRYVLPAXRU-MOPGFXCFSA-N
XLogP2.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylhexyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653721
4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine
CID 90405998
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 90405784
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
CID 90407083
(3S,4R)-4-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
CID 90405449
(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406630

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90407080) is (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is CCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is FHUYPRYVLPAXRU-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-3-4-5-9-12-21-19-14-24(13-18(19)17-10-7-6-8-11-17)27(25,26)20-15-23(2)16-22-20/h6-8,10-11,15-16,18-19,21H,3-5,9,12-14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 390.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90407080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).