(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine

C19H34N4O3S — CID 90407083

IUPAC(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
SMILESCCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1CCCCO1
InChIInChI=1S/C19H34N4O3S/c1-3-4-5-7-10-20-17-13-23(12-16(17)18-9-6-8-11-26-18)27(24,25)19-14-22(2)15-21-19/h14-18,20H,3-13H2,1-2H3/t16-,17-,18?/m0/s1
InChIKeyMEBBODCPLIOAJC-UBFHEZILSA-N
MW398.57 g/mol
LogP2.15
Rot. Bonds9

About (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine

(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine (PubChem CID 90407083) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
PubChem CID90407083
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine
SMILESCCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1CCCCO1
InChIInChI=1S/C19H34N4O3S/c1-3-4-5-7-10-20-17-13-23(12-16(17)18-9-6-8-11-26-18)27(24,25)19-14-22(2)15-21-19/h14-18,20H,3-13H2,1-2H3/t16-,17-,18?/m0/s1
InChIKeyMEBBODCPLIOAJC-UBFHEZILSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine (CID 90407083) is (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine is CCCCCCN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C1CCCCO1.
What is the InChIKey of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine?
The InChIKey is MEBBODCPLIOAJC-UBFHEZILSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-3-4-5-7-10-20-17-13-23(12-16(17)18-9-6-8-11-26-18)27(24,25)19-14-22(2)15-21-19/h14-18,20H,3-13H2,1-2H3/t16-,17-,18?/m0/s1.
What are the key properties of (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine?
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine has a molecular weight of 398.57 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).