4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid

C19H20N2O6S — CID 22644797

IUPAC4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O6S/c22-15-7-9-16(10-8-15)28(26,27)21-12-4-11-20(13-17(21)19(24)25)18(23)14-5-2-1-3-6-14/h1-3,5-10,17,22H,4,11-13H2,(H,24,25)
InChIKeyUJJBDVDIOZUYAZ-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.38
Rot. Bonds4

About 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid

4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid (PubChem CID 22644797) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
PubChem CID22644797
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O6S/c22-15-7-9-16(10-8-15)28(26,27)21-12-4-11-20(13-17(21)19(24)25)18(23)14-5-2-1-3-6-14/h1-3,5-10,17,22H,4,11-13H2,(H,24,25)
InChIKeyUJJBDVDIOZUYAZ-UHFFFAOYSA-N
XLogP1.38
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241
[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 46910840
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46581681
1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-N-phenylpiperidine-3-carboxamide
CID 46662394
1-(benzenesulfonyl)-2-(1-phenylethenyl)piperidine
CID 165347800
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid (CID 22644797) is 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The InChIKey is UJJBDVDIOZUYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-15-7-9-16(10-8-15)28(26,27)21-12-4-11-20(13-17(21)19(24)25)18(23)14-5-2-1-3-6-14/h1-3,5-10,17,22H,4,11-13H2,(H,24,25).
What are the key properties of 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(4-hydroxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 22644797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).