(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone

C14H26N2O4S — CID 124890709

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone
SMILESCC(C)[C@H]1OCC[C@H]1C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H26N2O4S/c1-11(2)13-12(5-10-20-13)14(17)15-6-4-7-16(9-8-15)21(3,18)19/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyZJAFSJUSMAJZAZ-CHWSQXEVSA-N
MW318.44 g/mol
LogP0.54
Rot. Bonds3

About (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone (PubChem CID 124890709) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone
PubChem CID124890709
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone
SMILESCC(C)[C@H]1OCC[C@H]1C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H26N2O4S/c1-11(2)13-12(5-10-20-13)14(17)15-6-4-7-16(9-8-15)21(3,18)19/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyZJAFSJUSMAJZAZ-CHWSQXEVSA-N
XLogP0.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone with MolForge

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Related Compounds

cis-(1R,2S)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119641
trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119643
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 119277994
(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 62994328
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154877084
N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 47253167
(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 94068955
(1-methylsulfonylpiperidin-4-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 160908766

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone (CID 124890709) is (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone is CC(C)[C@H]1OCC[C@H]1C(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone?
The InChIKey is ZJAFSJUSMAJZAZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-11(2)13-12(5-10-20-13)14(17)15-6-4-7-16(9-8-15)21(3,18)19/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone has a molecular weight of 318.44 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone is sourced from PubChem (CID 124890709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).