1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone

C14H20N2O4S — CID 137480244

IUPAC1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N)(CO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(18)12-2-4-13(5-3-12)21(19,20)16-8-6-14(15,10-17)7-9-16/h2-5,17H,6-10,15H2,1H3
InChIKeyRBKQOSVWTLQZGI-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.36
Rot. Bonds4

About 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 137480244) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID137480244
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N)(CO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(18)12-2-4-13(5-3-12)21(19,20)16-8-6-14(15,10-17)7-9-16/h2-5,17H,6-10,15H2,1H3
InChIKeyRBKQOSVWTLQZGI-UHFFFAOYSA-N
XLogP0.36
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone with MolForge

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Related Compounds

2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
CID 58245188
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230396
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91565819
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-aminopropan-1-one;hydrochloride
CID 119269185
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 71809864
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
CID 55757653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 137480244) is 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(N)(CO)CC2)cc1.
What is the InChIKey of 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is RBKQOSVWTLQZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(18)12-2-4-13(5-3-12)21(19,20)16-8-6-14(15,10-17)7-9-16/h2-5,17H,6-10,15H2,1H3.
What are the key properties of 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 312.39 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 137480244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).