1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

C18H28N2O3S — CID 110796726

IUPAC1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-6-18(21)19-11-5-12-20(14-13-19)24(22,23)17-9-7-16(8-10-17)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyHRFPPBMSYGHOMA-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796726) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796726
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-6-18(21)19-11-5-12-20(14-13-19)24(22,23)17-9-7-16(8-10-17)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyHRFPPBMSYGHOMA-UHFFFAOYSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 110796726) is 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is HRFPPBMSYGHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-6-18(21)19-11-5-12-20(14-13-19)24(22,23)17-9-7-16(8-10-17)15(2)3/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).