N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide

C11H23N3O2S — CID 79503900

IUPACN-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNC1=NCCCCC1)NS(C)(=O)=O
InChIInChI=1S/C11H23N3O2S/c1-11(2,14-17(3,15)16)9-13-10-7-5-4-6-8-12-10/h14H,4-9H2,1-3H3,(H,12,13)
InChIKeyLCNKVJADWNTJEK-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.88
Rot. Bonds4

About N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide

N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide (PubChem CID 79503900) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide
PubChem CID79503900
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC NameN-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNC1=NCCCCC1)NS(C)(=O)=O
InChIInChI=1S/C11H23N3O2S/c1-11(2,14-17(3,15)16)9-13-10-7-5-4-6-8-12-10/h14H,4-9H2,1-3H3,(H,12,13)
InChIKeyLCNKVJADWNTJEK-UHFFFAOYSA-N
XLogP0.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide (CID 79503900) is N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide is CC(C)(CNC1=NCCCCC1)NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide?
The InChIKey is LCNKVJADWNTJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-11(2,14-17(3,15)16)9-13-10-7-5-4-6-8-12-10/h14H,4-9H2,1-3H3,(H,12,13).
What are the key properties of N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide?
N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide has a molecular weight of 261.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 79503900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).