2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide

C13H29N3O2S — CID 106336117

IUPAC2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide
SMILESCC(CC1CCCCCN1)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C13H29N3O2S/c1-12(11-13-7-5-4-6-8-15-13)14-9-10-19(17,18)16(2)3/h12-15H,4-11H2,1-3H3
InChIKeyUDTVRDNHYODVFX-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.78
Rot. Bonds7

About 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide

2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106336117) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide
PubChem CID106336117
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC Name2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide
SMILESCC(CC1CCCCCN1)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C13H29N3O2S/c1-12(11-13-7-5-4-6-8-15-13)14-9-10-19(17,18)16(2)3/h12-15H,4-11H2,1-3H3
InChIKeyUDTVRDNHYODVFX-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
CID 79560223
N-[1-(azepan-2-yl)propan-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79552895
N-[3-[1-(azepan-2-yl)propan-2-ylamino]propyl]methanesulfonamide
CID 106333370
N-(1-piperidin-2-ylpropan-2-yl)but-3-yn-1-amine
CID 79538896
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
N',N'-di(propan-2-yl)-N-(1-pyrrolidin-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79540106
N-(2-cyclohexylethyl)-1-pyrrolidin-2-ylpropan-2-amine
CID 79541429
1-(azepan-2-yl)-N-[2-(azepan-1-yl)ethyl]propan-2-amine
CID 79560062
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
1-piperidin-2-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 79549233
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
CID 79560965

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide (CID 106336117) is 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide is CC(CC1CCCCCN1)NCCS(=O)(=O)N(C)C.
What is the InChIKey of 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is UDTVRDNHYODVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-12(11-13-7-5-4-6-8-15-13)14-9-10-19(17,18)16(2)3/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide?
2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-2-yl)propan-2-ylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106336117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).