(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C17H25N3O5S — CID 126453714

IUPAC(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCN(C)[C@@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25N3O5S/c1-18(2)16(13-5-6-14-15(11-13)25-12-24-14)17(21)19-7-4-8-20(10-9-19)26(3,22)23/h5-6,11,16H,4,7-10,12H2,1-3H3/t16-/m1/s1
InChIKeyITIIMVPLMGIXNI-MRXNPFEDSA-N
MW383.47 g/mol
LogP0.51
Rot. Bonds4

About (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 126453714) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID126453714
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCN(C)[C@@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25N3O5S/c1-18(2)16(13-5-6-14-15(11-13)25-12-24-14)17(21)19-7-4-8-20(10-9-19)26(3,22)23/h5-6,11,16H,4,7-10,12H2,1-3H3/t16-/m1/s1
InChIKeyITIIMVPLMGIXNI-MRXNPFEDSA-N
XLogP0.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 135087312
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 120666957
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 126453714) is (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is CN(C)[C@@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ITIIMVPLMGIXNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-18(2)16(13-5-6-14-15(11-13)25-12-24-14)17(21)19-7-4-8-20(10-9-19)26(3,22)23/h5-6,11,16H,4,7-10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 383.47 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 126453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).