N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide

C22H28N2O4S — CID 51933466

IUPACN-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-8-9-18(15-20(16)23-29(3,26)27)22(25)24-14-6-4-5-7-21(24)17-10-12-19(28-2)13-11-17/h8-13,15,21,23H,4-7,14H2,1-3H3/t21-/m1/s1
InChIKeyHQYHVEUDPDNHNY-OAQYLSRUSA-N
MW416.54 g/mol
LogP4.13
Rot. Bonds5

About N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide

N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide (PubChem CID 51933466) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
PubChem CID51933466
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-16-8-9-18(15-20(16)23-29(3,26)27)22(25)24-14-6-4-5-7-21(24)17-10-12-19(28-2)13-11-17/h8-13,15,21,23H,4-7,14H2,1-3H3/t21-/m1/s1
InChIKeyHQYHVEUDPDNHNY-OAQYLSRUSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide with MolForge

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Related Compounds

5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
N-[2-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 55556761
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
2-[[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]sulfonylamino]acetamide
CID 45281368
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide (CID 51933466) is N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide is COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is HQYHVEUDPDNHNY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-8-9-18(15-20(16)23-29(3,26)27)22(25)24-14-6-4-5-7-21(24)17-10-12-19(28-2)13-11-17/h8-13,15,21,23H,4-7,14H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 51933466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).