[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone

C15H27N3O3S — CID 91945389

IUPAC[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-22(20,21)18-9-2-4-14(18)15(19)17-8-3-7-16(10-11-17)12-13-5-6-13/h13-14H,2-12H2,1H3
InChIKeyRDVZGLWADIVRQA-UHFFFAOYSA-N
MW329.47 g/mol
LogP0.35
Rot. Bonds4

About [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 91945389) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
PubChem CID91945389
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-22(20,21)18-9-2-4-14(18)15(19)17-8-3-7-16(10-11-17)12-13-5-6-13/h13-14H,2-12H2,1H3
InChIKeyRDVZGLWADIVRQA-UHFFFAOYSA-N
XLogP0.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521379
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
[3-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 62356591
(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 107406180
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241085
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
CID 139202492
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 55065507
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone (CID 91945389) is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone is CS(=O)(=O)N1CCCC1C(=O)N1CCCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is RDVZGLWADIVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-22(20,21)18-9-2-4-14(18)15(19)17-8-3-7-16(10-11-17)12-13-5-6-13/h13-14H,2-12H2,1H3.
What are the key properties of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone?
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 91945389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).