2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one

C14H25NO4S — CID 128540317

IUPAC2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC(CO)CC1)S(=O)(=O)C1CC1
InChIInChI=1S/C14H25NO4S/c1-14(2,20(18,19)12-5-6-12)13(17)15-8-3-4-11(10-16)7-9-15/h11-12,16H,3-10H2,1-2H3
InChIKeySEHFJPBYMMFMSE-UHFFFAOYSA-N
MW303.42 g/mol
LogP0.96
Rot. Bonds4

About 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one

2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one (PubChem CID 128540317) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one
PubChem CID128540317
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC(CO)CC1)S(=O)(=O)C1CC1
InChIInChI=1S/C14H25NO4S/c1-14(2,20(18,19)12-5-6-12)13(17)15-8-3-4-11(10-16)7-9-15/h11-12,16H,3-10H2,1-2H3
InChIKeySEHFJPBYMMFMSE-UHFFFAOYSA-N
XLogP0.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
1-[4-(2-hydroxyethyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 155951870
4-(hydroxymethyl)-N-methylazepane-1-carboxamide
CID 130892258
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
2-(ethylamino)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 62833921
2-(aminomethyl)-1-(4-ethylazepan-1-yl)-2-methylbutan-1-one
CID 114290751
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
2-amino-1-(4-ethylazepan-1-yl)-2-methylpentan-1-one;hydrochloride
CID 119794919

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one (CID 128540317) is 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one is CC(C)(C(=O)N1CCCC(CO)CC1)S(=O)(=O)C1CC1.
What is the InChIKey of 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one?
The InChIKey is SEHFJPBYMMFMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-14(2,20(18,19)12-5-6-12)13(17)15-8-3-4-11(10-16)7-9-15/h11-12,16H,3-10H2,1-2H3.
What are the key properties of 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one?
2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one has a molecular weight of 303.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 128540317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).