N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H23N3O5S — CID 4538843

IUPACN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1
InChIInChI=1S/C21H23N3O5S/c25-21(19-14-28-17-9-3-4-10-18(17)29-19)23-15-7-6-8-16(13-15)30(26,27)24-20-11-2-1-5-12-22-20/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,22,24)(H,23,25)
InChIKeyUJUBLRFJLPKXOI-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.72
Rot. Bonds4

About N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4538843) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4538843
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1
InChIInChI=1S/C21H23N3O5S/c25-21(19-14-28-17-9-3-4-10-18(17)29-19)23-15-7-6-8-16(13-15)30(26,27)24-20-11-2-1-5-12-22-20/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,22,24)(H,23,25)
InChIKeyUJUBLRFJLPKXOI-UHFFFAOYSA-N
XLogP2.72
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3282755
N-{4-[(diallylamino)sulfonyl]phenyl}-2-(2-methoxyphenoxy)acetamide
CID 1226875
N-[4-(4-morpholinylsulfonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2898863
N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147857
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4850487
4-(2-ethoxyphenoxy)-N-(3-morpholin-4-ylsulfonylphenyl)butanamide
CID 4853918
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5309474
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid [2-methoxy-5-(morpholine-4-sulfonyl)-phenyl]-amide
CID 6498931
2-(2-methylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8913492
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-ethoxyphenoxy)acetamide
CID 24387237
N-(4-piperidin-1-ylsulfonylphenyl)-2-(2-propoxyphenoxy)acetamide
CID 24981960
2-(2-ethylphenoxy)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 25163699

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4538843) is N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UJUBLRFJLPKXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-21(19-14-28-17-9-3-4-10-18(17)29-19)23-15-7-6-8-16(13-15)30(26,27)24-20-11-2-1-5-12-22-20/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,22,24)(H,23,25).
What are the key properties of N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4538843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).