N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine

C23H35N3O3S — CID 42095342

IUPACN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C23H35N3O3S/c1-4-13-25(18-22-11-8-15-29-22)17-21-16-24-23(30(27,28)19(2)3)26(21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16,19,22H,4,8,11-15,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVWHBPMNLMXGVHD-QFIPXVFZSA-N
MW433.62 g/mol
LogP3.70
Rot. Bonds11

About N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine

N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine (PubChem CID 42095342) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine
PubChem CID42095342
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C23H35N3O3S/c1-4-13-25(18-22-11-8-15-29-22)17-21-16-24-23(30(27,28)19(2)3)26(21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16,19,22H,4,8,11-15,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVWHBPMNLMXGVHD-QFIPXVFZSA-N
XLogP3.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319
2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 45169313
(1R)-1-[1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 42517632
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98432304
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
CID 42452914
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98290692
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
CID 29023100
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine (CID 42095342) is N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine is CCCN(Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine?
The InChIKey is VWHBPMNLMXGVHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-4-13-25(18-22-11-8-15-29-22)17-21-16-24-23(30(27,28)19(2)3)26(21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16,19,22H,4,8,11-15,17-18H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine?
N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine has a molecular weight of 433.62 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42095342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).