N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide

C23H31N3O3S — CID 86935231

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1ccccc1CC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-30(28,29)25-22-9-5-4-8-21(22)16-23(27)24-17-19-10-12-20(13-11-19)18-26-14-6-2-3-7-15-26/h4-5,8-13,25H,2-3,6-7,14-18H2,1H3,(H,24,27)
InChIKeyOEECJNDWVBJOQA-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.29
Rot. Bonds8

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide (PubChem CID 86935231) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
PubChem CID86935231
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1ccccc1CC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-30(28,29)25-22-9-5-4-8-21(22)16-23(27)24-17-19-10-12-20(13-11-19)18-26-14-6-2-3-7-15-26/h4-5,8-13,25H,2-3,6-7,14-18H2,1H3,(H,24,27)
InChIKeyOEECJNDWVBJOQA-UHFFFAOYSA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide with MolForge

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Related Compounds

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512355
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
3-(benzenesulfonamido)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18119432
2-(2-chloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767585
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
2-[2-(methanesulfonamido)phenyl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 86934968
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
4-(methanesulfonamido)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 42121264
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide (CID 86935231) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide is CS(=O)(=O)Nc1ccccc1CC(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide?
The InChIKey is OEECJNDWVBJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-30(28,29)25-22-9-5-4-8-21(22)16-23(27)24-17-19-10-12-20(13-11-19)18-26-14-6-2-3-7-15-26/h4-5,8-13,25H,2-3,6-7,14-18H2,1H3,(H,24,27).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide is sourced from PubChem (CID 86935231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).