cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H28N2O3S — CID 110797149

IUPACcyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H28N2O3S/c1-14(2)17-6-5-15(3)18(13-17)25(23,24)21-10-4-9-20(11-12-21)19(22)16-7-8-16/h5-6,13-14,16H,4,7-12H2,1-3H3
InChIKeyKDIUEAGPALSJDX-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.75
Rot. Bonds4

About cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 110797149) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID110797149
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Namecyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H28N2O3S/c1-14(2)17-6-5-15(3)18(13-17)25(23,24)21-10-4-9-20(11-12-21)19(22)16-7-8-16/h5-6,13-14,16H,4,7-12H2,1-3H3
InChIKeyKDIUEAGPALSJDX-UHFFFAOYSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817774
cyclohexyl-[4-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55853869
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
1-ethylsulfonyl-4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 110819026
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)ethanamine
CID 82026814
cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799397
piperidin-4-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266637
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 100780620

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 110797149) is cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is KDIUEAGPALSJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14(2)17-6-5-15(3)18(13-17)25(23,24)21-10-4-9-20(11-12-21)19(22)16-7-8-16/h5-6,13-14,16H,4,7-12H2,1-3H3.
What are the key properties of cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 364.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110797149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).