N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide

C16H30N4O5S — CID 110123164

IUPACN-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)CNS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C16H30N4O5S/c1-14(21)19-10-8-18(9-11-19)13-16(23)4-3-6-20(7-5-16)15(22)12-17-26(2,24)25/h17,23H,3-13H2,1-2H3
InChIKeyKXVVUHLZBWENBI-UHFFFAOYSA-N
MW390.51 g/mol
LogP-1.56
Rot. Bonds5

About N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 110123164) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID110123164
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC NameN-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)CNS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C16H30N4O5S/c1-14(21)19-10-8-18(9-11-19)13-16(23)4-3-6-20(7-5-16)15(22)12-17-26(2,24)25/h17,23H,3-13H2,1-2H3
InChIKeyKXVVUHLZBWENBI-UHFFFAOYSA-N
XLogP-1.56
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110108846
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
N-[2-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 124980188
1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 110108874
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 124973054
N-[1-[[1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098093
N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125008831
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
N-[1-[[(4S)-4-hydroxy-1-(2-methylpropanoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125010208
(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124981885
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112991956

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide (CID 110123164) is N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide is CC(=O)N1CCN(CC2(O)CCCN(C(=O)CNS(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is KXVVUHLZBWENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-14(21)19-10-8-18(9-11-19)13-16(23)4-3-6-20(7-5-16)15(22)12-17-26(2,24)25/h17,23H,3-13H2,1-2H3.
What are the key properties of N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 390.51 g/mol, XLogP of -1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 110123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).