1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one

C10H19N3O3S — CID 102893007

IUPAC1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)C2CCNC2)CC1=O
InChIInChI=1S/C10H19N3O3S/c1-12-5-2-6-13(8-10(12)14)17(15,16)9-3-4-11-7-9/h9,11H,2-8H2,1H3
InChIKeyGQRDBRCUHOMTEK-UHFFFAOYSA-N
MW261.35 g/mol
LogP-1.16
Rot. Bonds2

About 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one

1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one (PubChem CID 102893007) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one
PubChem CID102893007
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)C2CCNC2)CC1=O
InChIInChI=1S/C10H19N3O3S/c1-12-5-2-6-13(8-10(12)14)17(15,16)9-3-4-11-7-9/h9,11H,2-8H2,1H3
InChIKeyGQRDBRCUHOMTEK-UHFFFAOYSA-N
XLogP-1.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-pyrrolidin-3-yl]sulfonylpyrrolidine
CID 96509377
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 65419388
3-(3,3-dimethylazetidin-1-yl)sulfonylpyrrolidine
CID 126990592
2-pyrrolidin-3-ylsulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863813
9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 79170212
1-cyclopropylsulfonyl-3-methylimidazolidin-4-one
CID 126809562
N,N-dimethyl-1-pyrrolidin-3-ylsulfonylpyrrolidin-3-amine
CID 65417688
1-(1-piperidin-3-ylsulfonylpiperidin-3-yl)piperazin-2-one
CID 136561193
(2S,6R)-2,6-dimethyl-4-pyrrolidin-3-ylsulfonylmorpholine
CID 104961415
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
CID 102847384
2-piperidin-3-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115560492
3-methyl-1-pyrrolidin-3-ylsulfonylpiperidin-4-ol
CID 114683822

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one (CID 102893007) is 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one is CN1CCCN(S(=O)(=O)C2CCNC2)CC1=O.
What is the InChIKey of 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one?
The InChIKey is GQRDBRCUHOMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-12-5-2-6-13(8-10(12)14)17(15,16)9-3-4-11-7-9/h9,11H,2-8H2,1H3.
What are the key properties of 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one?
1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one has a molecular weight of 261.35 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 102893007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).