3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

C19H30N2O3S — CID 110797428

IUPAC3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-4-6-17-7-9-18(10-8-17)25(23,24)21-12-5-11-20(13-14-21)19(22)15-16(2)3/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyAOBWOCBWSMMGNC-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.91
Rot. Bonds6

About 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110797428) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID110797428
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-4-6-17-7-9-18(10-8-17)25(23,24)21-12-5-11-20(13-14-21)19(22)15-16(2)3/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyAOBWOCBWSMMGNC-UHFFFAOYSA-N
XLogP2.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
2-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
2-(methylamino)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119686738
(2S)-2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119269757
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9246642
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 110797428) is 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is AOBWOCBWSMMGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-4-6-17-7-9-18(10-8-17)25(23,24)21-12-5-11-20(13-14-21)19(22)15-16(2)3/h7-10,16H,4-6,11-15H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110797428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).