(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one

C19H26N4O3S — CID 57086719

IUPAC(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one
SMILESCN1CCCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C19H26N4O3S/c1-22-10-5-11-23(13-12-22)27(25,26)15-17(14-16-6-3-2-4-7-16)18(24)19-20-8-9-21-19/h2-4,6-9,17H,5,10-15H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyDWEWHJSCSORRFE-QGZVFWFLSA-N
MW390.51 g/mol
LogP1.42
Rot. Bonds7

About (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one

(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one (PubChem CID 57086719) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one
PubChem CID57086719
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one
SMILESCN1CCCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C19H26N4O3S/c1-22-10-5-11-23(13-12-22)27(25,26)15-17(14-16-6-3-2-4-7-16)18(24)19-20-8-9-21-19/h2-4,6-9,17H,5,10-15H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyDWEWHJSCSORRFE-QGZVFWFLSA-N
XLogP1.42
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one?
The IUPAC name of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one (CID 57086719) is (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one.
What is the SMILES notation for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one?
The canonical SMILES for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one is CN1CCCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1.
What is the InChIKey of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one?
The InChIKey is DWEWHJSCSORRFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-22-10-5-11-23(13-12-22)27(25,26)15-17(14-16-6-3-2-4-7-16)18(24)19-20-8-9-21-19/h2-4,6-9,17H,5,10-15H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one?
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one is sourced from PubChem (CID 57086719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).