1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane

C17H24N2O3S — CID 124829563

IUPAC1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccccc1)N1CCCN(C[C@H]2CCC=CO2)CC1
InChIInChI=1S/C17H24N2O3S/c20-23(21,17-8-2-1-3-9-17)19-11-6-10-18(12-13-19)15-16-7-4-5-14-22-16/h1-3,5,8-9,14,16H,4,6-7,10-13,15H2/t16-/m1/s1
InChIKeyKVWFGKZLNZJMFS-MRXNPFEDSA-N
MW336.46 g/mol
LogP2.08
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane

1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane (PubChem CID 124829563) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane
PubChem CID124829563
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccccc1)N1CCCN(C[C@H]2CCC=CO2)CC1
InChIInChI=1S/C17H24N2O3S/c20-23(21,17-8-2-1-3-9-17)19-11-6-10-18(12-13-19)15-16-7-4-5-14-22-16/h1-3,5,8-9,14,16H,4,6-7,10-13,15H2/t16-/m1/s1
InChIKeyKVWFGKZLNZJMFS-MRXNPFEDSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284722
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
CID 95751370
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
4-[4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 99792009
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 9438130
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane (CID 124829563) is 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane is O=S(=O)(c1ccccc1)N1CCCN(C[C@H]2CCC=CO2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane?
The InChIKey is KVWFGKZLNZJMFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-23(21,17-8-2-1-3-9-17)19-11-6-10-18(12-13-19)15-16-7-4-5-14-22-16/h1-3,5,8-9,14,16H,4,6-7,10-13,15H2/t16-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane?
1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane has a molecular weight of 336.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 124829563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).