2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one

C19H30N2O3S — CID 110796956

IUPAC2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-15(2)14-17-6-8-18(9-7-17)25(23,24)21-11-5-10-20(12-13-21)19(22)16(3)4/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyYRMFBTYSWPRUFP-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.76
Rot. Bonds5

About 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796956) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796956
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-15(2)14-17-6-8-18(9-7-17)25(23,24)21-11-5-10-20(12-13-21)19(22)16(3)4/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyYRMFBTYSWPRUFP-UHFFFAOYSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
2-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 34052568
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56513769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796956) is 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one is CC(C)Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YRMFBTYSWPRUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-15(2)14-17-6-8-18(9-7-17)25(23,24)21-11-5-10-20(12-13-21)19(22)16(3)4/h6-9,15-16H,5,10-14H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).