N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide

C21H28N4O3S — CID 47043377

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)NCc1ccc(N2CCCCCC2)nc1)S(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-24(29(2,27)28)19-10-6-5-9-18(19)21(26)23-16-17-11-12-20(22-15-17)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,26)
InChIKeyQGXZMGVTLHLQOE-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.79
Rot. Bonds6

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 47043377) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID47043377
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)NCc1ccc(N2CCCCCC2)nc1)S(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-24(29(2,27)28)19-10-6-5-9-18(19)21(26)23-16-17-11-12-20(22-15-17)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,26)
InChIKeyQGXZMGVTLHLQOE-UHFFFAOYSA-N
XLogP2.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086
5-(dimethylsulfamoyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 55964496
4-(dimethylsulfamoyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528100
5-acetyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 51081411
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
2,4-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528042
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
6-methyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 47042368
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 47043377) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccccc1C(=O)NCc1ccc(N2CCCCCC2)nc1)S(C)(=O)=O.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is QGXZMGVTLHLQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-24(29(2,27)28)19-10-6-5-9-18(19)21(26)23-16-17-11-12-20(22-15-17)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,26).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 416.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 47043377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).