4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid

C20H24N2O5S — CID 22645039

IUPAC4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-8-10-18(11-9-17)28(25,26)22-13-5-12-21(15-19(22)20(23)24)14-16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-15H2,1H3,(H,23,24)
InChIKeyYLEWNUUIRFGWAV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.05
Rot. Bonds6

About 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid

4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid (PubChem CID 22645039) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
PubChem CID22645039
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-8-10-18(11-9-17)28(25,26)22-13-5-12-21(15-19(22)20(23)24)14-16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-15H2,1H3,(H,23,24)
InChIKeyYLEWNUUIRFGWAV-UHFFFAOYSA-N
XLogP2.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid (CID 22645039) is 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)O)cc1.
What is the InChIKey of 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
The InChIKey is YLEWNUUIRFGWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-27-17-8-10-18(11-9-17)28(25,26)22-13-5-12-21(15-19(22)20(23)24)14-16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-15H2,1H3,(H,23,24).
What are the key properties of 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid?
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 22645039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).