N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine

C18H32N4O3S — CID 90406083

IUPACN-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine
SMILESCCCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1[C@@H]1CCCO1
InChIInChI=1S/C18H32N4O3S/c1-3-4-5-6-9-19-16-12-22(11-15(16)17-8-7-10-25-17)26(23,24)18-13-21(2)14-20-18/h13-17,19H,3-12H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyWYGMAAQJDJMQSN-JCYILVPMSA-N
MW384.55 g/mol
LogP1.76
Rot. Bonds9

About N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine

N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine (PubChem CID 90406083) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine
PubChem CID90406083
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC NameN-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine
SMILESCCCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1[C@@H]1CCCO1
InChIInChI=1S/C18H32N4O3S/c1-3-4-5-6-9-19-16-12-22(11-15(16)17-8-7-10-25-17)26(23,24)18-13-21(2)14-20-18/h13-17,19H,3-12H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyWYGMAAQJDJMQSN-JCYILVPMSA-N
XLogP1.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.76
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 N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine?
The IUPAC name of N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine (CID 90406083) is N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine?
The canonical SMILES for N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine is CCCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1[C@@H]1CCCO1.
What is the InChIKey of N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine?
The InChIKey is WYGMAAQJDJMQSN-JCYILVPMSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-3-4-5-6-9-19-16-12-22(11-15(16)17-8-7-10-25-17)26(23,24)18-13-21(2)14-20-18/h13-17,19H,3-12H2,1-2H3/t15?,16?,17-/m0/s1.
What are the key properties of N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine?
N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine has a molecular weight of 384.55 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90406083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).