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

C17H25ClN2O3S — CID 124796196

IUPAC1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O3S/c1-14-5-6-17(16(18)12-14)24(21,22)20-8-3-7-19(9-10-20)13-15-4-2-11-23-15/h5-6,12,15H,2-4,7-11,13H2,1H3/t15-/m1/s1
InChIKeyTYPUBXZMJRHRRK-OAHLLOKOSA-N
MW372.92 g/mol
LogP2.52
Rot. Bonds4

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

1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane (PubChem CID 124796196) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
PubChem CID124796196
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O3S/c1-14-5-6-17(16(18)12-14)24(21,22)20-8-3-7-19(9-10-20)13-15-4-2-11-23-15/h5-6,12,15H,2-4,7-11,13H2,1H3/t15-/m1/s1
InChIKeyTYPUBXZMJRHRRK-OAHLLOKOSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337141
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045
1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124789621
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
CID 60639718
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798
1-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 32681569
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane (CID 124796196) is 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(C[C@H]3CCCO3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
The InChIKey is TYPUBXZMJRHRRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c1-14-5-6-17(16(18)12-14)24(21,22)20-8-3-7-19(9-10-20)13-15-4-2-11-23-15/h5-6,12,15H,2-4,7-11,13H2,1H3/t15-/m1/s1.
What are the key properties of 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane?
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane has a molecular weight of 372.92 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 124796196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).