1-cyclopropylsulfonyl-5-methyl-1,4-diazepane

C9H18N2O2S — CID 131187195

IUPAC1-cyclopropylsulfonyl-5-methyl-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)C2CC2)CCN1
InChIInChI=1S/C9H18N2O2S/c1-8-4-6-11(7-5-10-8)14(12,13)9-2-3-9/h8-10H,2-7H2,1H3
InChIKeyAPUFYVOVSUCMTI-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.16
Rot. Bonds2

About 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane

1-cyclopropylsulfonyl-5-methyl-1,4-diazepane (PubChem CID 131187195) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-5-methyl-1,4-diazepane
PubChem CID131187195
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-cyclopropylsulfonyl-5-methyl-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)C2CC2)CCN1
InChIInChI=1S/C9H18N2O2S/c1-8-4-6-11(7-5-10-8)14(12,13)9-2-3-9/h8-10H,2-7H2,1H3
InChIKeyAPUFYVOVSUCMTI-UHFFFAOYSA-N
XLogP0.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropylsulfonylpiperazine
CID 45496790
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
4-tert-butyl-1-cyclopropylsulfonylpiperidine
CID 59732265
1-cyclopropylsulfonyl-4-methylpiperazine
CID 59576558
4-chloro-1-cyclopropylsulfonylpiperidine
CID 64552242
(3R)-3-methylpiperazine-1-sulfonyl chloride
CID 167734783
4-tert-butyl-1-piperidin-4-ylsulfonylpiperidine
CID 62085790
(3S)-3-methyl-1-(oxan-3-ylsulfonyl)piperazine;hydrochloride
CID 120875759
(5S)-1,5-dimethyl-1,4-diazepane
CID 93492381
N-cyclopropyl-3-methylpiperazine-1-sulfonamide
CID 114810914
(3S)-N-cyclopropyl-3-methylpiperazine-1-sulfonamide
CID 104978207

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane (CID 131187195) is 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane is CC1CCN(S(=O)(=O)C2CC2)CCN1.
What is the InChIKey of 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane?
The InChIKey is APUFYVOVSUCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-8-4-6-11(7-5-10-8)14(12,13)9-2-3-9/h8-10H,2-7H2,1H3.
What are the key properties of 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane?
1-cyclopropylsulfonyl-5-methyl-1,4-diazepane has a molecular weight of 218.32 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-5-methyl-1,4-diazepane is sourced from PubChem (CID 131187195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).