N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide

C22H35N3O3S — CID 110248479

IUPACN-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCC1CCN(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H35N3O3S/c1-19-10-14-24(15-11-19)17-22(26)25-13-6-9-21(12-16-25)23(2)29(27,28)18-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3
InChIKeyKJLJUVCDSPXYEW-UHFFFAOYSA-N
MW421.61 g/mol
LogP2.56
Rot. Bonds6

About N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide

N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide (PubChem CID 110248479) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
PubChem CID110248479
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCC1CCN(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H35N3O3S/c1-19-10-14-24(15-11-19)17-22(26)25-13-6-9-21(12-16-25)23(2)29(27,28)18-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3
InChIKeyKJLJUVCDSPXYEW-UHFFFAOYSA-N
XLogP2.56
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248522
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92634989
3-methoxy-N-methyl-N-[(4R)-1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]benzamide
CID 92631886
N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
CID 110248529
3-benzylsulfonyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 2230236
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
1-(4-methylazepan-1-yl)-3-phenylpropan-2-one
CID 63623746
1-(4-acetylpiperazin-1-yl)-2-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 136579513
2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 171326803
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide (CID 110248479) is N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide is CC1CCN(CC(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is KJLJUVCDSPXYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-19-10-14-24(15-11-19)17-22(26)25-13-6-9-21(12-16-25)23(2)29(27,28)18-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3.
What are the key properties of N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide?
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 421.61 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 110248479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).