N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

C25H33N3O7S2 — CID 100593463

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H33N3O7S2/c1-36(30,31)28(21-10-13-23-24(19-21)35-18-17-34-23)16-6-7-25(29)26-20-8-11-22(12-9-20)37(32,33)27-14-4-2-3-5-15-27/h8-13,19H,2-7,14-18H2,1H3,(H,26,29)
InChIKeyYLSFPRNRAIWMLF-UHFFFAOYSA-N
MW551.69 g/mol
LogP3.21
Rot. Bonds9

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (PubChem CID 100593463) has the molecular formula C25H33N3O7S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
PubChem CID100593463
Molecular FormulaC25H33N3O7S2
Molecular Weight551.69 g/mol
Exact Mass551.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H33N3O7S2/c1-36(30,31)28(21-10-13-23-24(19-21)35-18-17-34-23)16-6-7-25(29)26-20-8-11-22(12-9-20)37(32,33)27-14-4-2-3-5-15-27/h8-13,19H,2-7,14-18H2,1H3,(H,26,29)
InChIKeyYLSFPRNRAIWMLF-UHFFFAOYSA-N
XLogP3.21
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 21367388
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100581767
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (CID 100593463) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?
The InChIKey is YLSFPRNRAIWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S2/c1-36(30,31)28(21-10-13-23-24(19-21)35-18-17-34-23)16-6-7-25(29)26-20-8-11-22(12-9-20)37(32,33)27-14-4-2-3-5-15-27/h8-13,19H,2-7,14-18H2,1H3,(H,26,29).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide has a molecular weight of 551.69 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is sourced from PubChem (CID 100593463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).