N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide

C13H29N3O2S — CID 106333370

IUPACN-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
SMILESCC(CC1CCCCCN1)NCCCNS(C)(=O)=O
InChIInChI=1S/C13H29N3O2S/c1-12(11-13-7-4-3-5-8-15-13)14-9-6-10-16-19(2,17)18/h12-16H,3-11H2,1-2H3
InChIKeyWJLKECJRUMEMMX-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.83
Rot. Bonds8

About N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide

N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide (PubChem CID 106333370) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
PubChem CID106333370
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
SMILESCC(CC1CCCCCN1)NCCCNS(C)(=O)=O
InChIInChI=1S/C13H29N3O2S/c1-12(11-13-7-4-3-5-8-15-13)14-9-6-10-16-19(2,17)18/h12-16H,3-11H2,1-2H3
InChIKeyWJLKECJRUMEMMX-UHFFFAOYSA-N
XLogP0.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.83
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

1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
CID 79560223
2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide
CID 106336117
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
N-[3-(1-cyclobutylpropan-2-ylamino)propyl]methanesulfonamide
CID 115708208
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
CID 79560965
1-piperidin-2-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 79549233
5-(1-piperidin-2-ylpropan-2-ylamino)pentan-1-ol
CID 107316724
N-[1-(azepan-2-yl)propan-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79552895
4,4,4-trifluoro-N-(1-piperidin-2-ylpropan-2-yl)butan-1-amine
CID 115516388
1-(azepan-2-yl)-N-(3-ethenoxypropyl)propan-2-amine
CID 79560276
1-(azepan-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]propan-2-amine
CID 79541130
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide (CID 106333370) is N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide is CC(CC1CCCCCN1)NCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide?
The InChIKey is WJLKECJRUMEMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-12(11-13-7-4-3-5-8-15-13)14-9-6-10-16-19(2,17)18/h12-16H,3-11H2,1-2H3.
What are the key properties of N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide?
N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide is sourced from PubChem (CID 106333370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).