N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide

C14H22N2O3S — CID 102676080

IUPACN-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CCCOc2c(C)cccc21
InChIInChI=1S/C14H22N2O3S/c1-11-5-3-6-12-13(7-4-9-19-14(11)12)16-8-10-20(17,18)15-2/h3,5-6,13,15-16H,4,7-10H2,1-2H3
InChIKeySBNIWRMDVHKXSE-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.35
Rot. Bonds5

About N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide

N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide (PubChem CID 102676080) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
PubChem CID102676080
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CCCOc2c(C)cccc21
InChIInChI=1S/C14H22N2O3S/c1-11-5-3-6-12-13(7-4-9-19-14(11)12)16-8-10-20(17,18)15-2/h3,5-6,13,15-16H,4,7-10H2,1-2H3
InChIKeySBNIWRMDVHKXSE-UHFFFAOYSA-N
XLogP1.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115894422
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103931615
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide (CID 102676080) is N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide is CNS(=O)(=O)CCNC1CCCOc2c(C)cccc21.
What is the InChIKey of N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide?
The InChIKey is SBNIWRMDVHKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-5-3-6-12-13(7-4-9-19-14(11)12)16-8-10-20(17,18)15-2/h3,5-6,13,15-16H,4,7-10H2,1-2H3.
What are the key properties of N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide?
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide is sourced from PubChem (CID 102676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).