N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide

C13H29N3O2S — CID 56713910

IUPACN-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide
SMILESCC(CN1CCCCCC1)NCCN(C)S(C)(=O)=O
InChIInChI=1S/C13H29N3O2S/c1-13(12-16-9-6-4-5-7-10-16)14-8-11-15(2)19(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyWFLUZRRBNIDRBM-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.73
Rot. Bonds7

About N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide

N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide (PubChem CID 56713910) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide
PubChem CID56713910
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide
SMILESCC(CN1CCCCCC1)NCCN(C)S(C)(=O)=O
InChIInChI=1S/C13H29N3O2S/c1-13(12-16-9-6-4-5-7-10-16)14-8-11-15(2)19(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyWFLUZRRBNIDRBM-UHFFFAOYSA-N
XLogP0.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide (CID 56713910) is N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide is CC(CN1CCCCCC1)NCCN(C)S(C)(=O)=O.
What is the InChIKey of N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide?
The InChIKey is WFLUZRRBNIDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-13(12-16-9-6-4-5-7-10-16)14-8-11-15(2)19(3,17)18/h13-14H,4-12H2,1-3H3.
What are the key properties of N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide?
N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(azepan-1-yl)propan-2-ylamino]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 56713910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).