4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide

C13H26N4O3S — CID 104677903

IUPAC4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide
SMILESNCC1(CC(=O)N2CCN(S(N)(=O)=O)CC2)CCCCC1
InChIInChI=1S/C13H26N4O3S/c14-11-13(4-2-1-3-5-13)10-12(18)16-6-8-17(9-7-16)21(15,19)20/h1-11,14H2,(H2,15,19,20)
InChIKeySHBNVBMCMZFOIK-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.37
Rot. Bonds4

About 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide

4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide (PubChem CID 104677903) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide
PubChem CID104677903
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide
SMILESNCC1(CC(=O)N2CCN(S(N)(=O)=O)CC2)CCCCC1
InChIInChI=1S/C13H26N4O3S/c14-11-13(4-2-1-3-5-13)10-12(18)16-6-8-17(9-7-16)21(15,19)20/h1-11,14H2,(H2,15,19,20)
InChIKeySHBNVBMCMZFOIK-UHFFFAOYSA-N
XLogP-0.37
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(aminomethyl)cyclobutyl]acetyl]piperazine-1-sulfonamide
CID 81172470
2-[1-(aminomethyl)cyclopentyl]-1-pyrrolidin-1-ylethanone
CID 82508182
2-[1-(aminomethyl)cyclohexyl]-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 104678183
2-[1-(aminomethyl)cyclobutyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81167943
2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 104844472
2-[1-(aminomethyl)cyclohexyl]-1-(4-methoxypiperidin-1-yl)ethanone
CID 104677563
2-[1-(aminomethyl)cyclohexyl]-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 104678575
2-[1-(aminomethyl)cyclohexyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 113440211
2-[1-(aminomethyl)cyclobutyl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 81168994
2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103533215
2-[1-(aminomethyl)cyclobutyl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 81168595
2-[1-(aminomethyl)cyclohexyl]-1-(3-tert-butylpyrrolidin-1-yl)ethanone
CID 104678657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide (CID 104677903) is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide is NCC1(CC(=O)N2CCN(S(N)(=O)=O)CC2)CCCCC1.
What is the InChIKey of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide?
The InChIKey is SHBNVBMCMZFOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c14-11-13(4-2-1-3-5-13)10-12(18)16-6-8-17(9-7-16)21(15,19)20/h1-11,14H2,(H2,15,19,20).
What are the key properties of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide?
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide is sourced from PubChem (CID 104677903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).