1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane

C16H31N3O3S — CID 124789621

IUPAC1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-15-5-9-19(10-6-15)23(20,21)18-8-3-7-17(11-12-18)14-16-4-2-13-22-16/h15-16H,2-14H2,1H3/t16-/m1/s1
InChIKeyIUYCIPQKYNOBSM-MRXNPFEDSA-N
MW345.51 g/mol
LogP1.15
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane

1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane (PubChem CID 124789621) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
PubChem CID124789621
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-15-5-9-19(10-6-15)23(20,21)18-8-3-7-17(11-12-18)14-16-4-2-13-22-16/h15-16H,2-14H2,1H3/t16-/m1/s1
InChIKeyIUYCIPQKYNOBSM-MRXNPFEDSA-N
XLogP1.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-(oxan-2-ylmethyl)piperazine-1-sulfonamide
CID 51077626
1-(2-chloroethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 63397037
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
1-(2-chloroethyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 63387476
1-(iodomethyl)-4-(oxolan-2-ylmethyl)piperazine
CID 163911646
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 16768404
1-[(5-methyloxan-2-yl)methyl]-4-methylsulfonylpiperazine
CID 155367093
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane (CID 124789621) is 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane is CC1CCN(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The InChIKey is IUYCIPQKYNOBSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-15-5-9-19(10-6-15)23(20,21)18-8-3-7-17(11-12-18)14-16-4-2-13-22-16/h15-16H,2-14H2,1H3/t16-/m1/s1.
What are the key properties of 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane has a molecular weight of 345.51 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 124789621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).