(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

C17H26N2O3S — CID 93239817

IUPAC(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-4-15(3)17(20)18-10-5-11-19(13-12-18)23(21,22)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m1/s1
InChIKeyCBCRVHQHMMUVLM-OAHLLOKOSA-N
MW338.47 g/mol
LogP2.26
Rot. Bonds4

About (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 93239817) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID93239817
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-4-15(3)17(20)18-10-5-11-19(13-12-18)23(21,22)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m1/s1
InChIKeyCBCRVHQHMMUVLM-OAHLLOKOSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
CID 43054523
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 93239817) is (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is CC[C@@H](C)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is CBCRVHQHMMUVLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-15(3)17(20)18-10-5-11-19(13-12-18)23(21,22)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 93239817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).