N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide

C16H33N3O2S — CID 34249441

IUPACN-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide
SMILESCN(C)C1(CNS(=O)(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C16H33N3O2S/c1-18(2)16(11-7-3-4-8-12-16)15-17-22(20,21)19-13-9-5-6-10-14-19/h17H,3-15H2,1-2H3
InChIKeyZRHDEKBDDXPJGN-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.35
Rot. Bonds5

About N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide

N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide (PubChem CID 34249441) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide
PubChem CID34249441
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC NameN-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide
SMILESCN(C)C1(CNS(=O)(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C16H33N3O2S/c1-18(2)16(11-7-3-4-8-12-16)15-17-22(20,21)19-13-9-5-6-10-14-19/h17H,3-15H2,1-2H3
InChIKeyZRHDEKBDDXPJGN-UHFFFAOYSA-N
XLogP2.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide?
The IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide (CID 34249441) is N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide is CN(C)C1(CNS(=O)(=O)N2CCCCCC2)CCCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide?
The InChIKey is ZRHDEKBDDXPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-18(2)16(11-7-3-4-8-12-16)15-17-22(20,21)19-13-9-5-6-10-14-19/h17H,3-15H2,1-2H3.
What are the key properties of N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide?
N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide has a molecular weight of 331.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cycloheptyl]methyl]azepane-1-sulfonamide is sourced from PubChem (CID 34249441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).