2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide

C13H27N3O3S — CID 104844350

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide
SMILESCS(=O)(=O)NCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H27N3O3S/c1-20(18,19)16-9-5-8-15-12(17)10-13(11-14)6-3-2-4-7-13/h16H,2-11,14H2,1H3,(H,15,17)
InChIKeyFTKRNIOQGYPFAP-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.34
Rot. Bonds8

About 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide (PubChem CID 104844350) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide
PubChem CID104844350
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide
SMILESCS(=O)(=O)NCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H27N3O3S/c1-20(18,19)16-9-5-8-15-12(17)10-13(11-14)6-3-2-4-7-13/h16H,2-11,14H2,1H3,(H,15,17)
InChIKeyFTKRNIOQGYPFAP-UHFFFAOYSA-N
XLogP0.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(3-aminopropyl)acetamide
CID 104677967
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
N-(2-aminoethyl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104677966
2-[1-(aminomethyl)cyclohexyl]-N-[4-(dimethylamino)butyl]acetamide
CID 104678084
2-[1-(aminomethyl)cyclobutyl]-N-(3-aminopropyl)acetamide
CID 81171928
2-[1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071499
ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
CID 104678297
2-[1-(aminomethyl)cyclohexyl]-N-[2-(methanesulfonamido)-2-methylpropyl]acetamide
CID 104678245
1-amino-N-[3-(methanesulfonamido)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119290733
2-[1-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 82680747
2-[1-(aminomethyl)cyclohexyl]-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 113440176
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide (CID 104844350) is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide is CS(=O)(=O)NCCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide?
The InChIKey is FTKRNIOQGYPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-20(18,19)16-9-5-8-15-12(17)10-13(11-14)6-3-2-4-7-13/h16H,2-11,14H2,1H3,(H,15,17).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide has a molecular weight of 305.44 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide is sourced from PubChem (CID 104844350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).