N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide

C25H33N3O4S — CID 30276109

IUPACN-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C25H33N3O4S/c1-19(2)20-12-7-9-15-23(20)28(33(3,31)32)18-24(29)26-22-14-8-6-13-21(22)25(30)27-16-10-4-5-11-17-27/h6-9,12-15,19H,4-5,10-11,16-18H2,1-3H3,(H,26,29)
InChIKeyDPVMBMCSSTUYAY-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide

N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (PubChem CID 30276109) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
PubChem CID30276109
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C25H33N3O4S/c1-19(2)20-12-7-9-15-23(20)28(33(3,31)32)18-24(29)26-22-14-8-6-13-21(22)25(30)27-16-10-4-5-11-17-27/h6-9,12-15,19H,4-5,10-11,16-18H2,1-3H3,(H,26,29)
InChIKeyDPVMBMCSSTUYAY-UHFFFAOYSA-N
XLogP4.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1317655
N-butan-2-yl-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]benzamide
CID 43899854
N-(2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30257850
2-(2-chloro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126318860
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1076398
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 19061705
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126035382
N-(2,3-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30262005
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-phenylacetamide
CID 30257747
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2228984
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 3542278

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (CID 30276109) is N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is CC(C)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The InChIKey is DPVMBMCSSTUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19(2)20-12-7-9-15-23(20)28(33(3,31)32)18-24(29)26-22-14-8-6-13-21(22)25(30)27-16-10-4-5-11-17-27/h6-9,12-15,19H,4-5,10-11,16-18H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide has a molecular weight of 471.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30276109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).