methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate

C21H23N3O6S — CID 43059754

IUPACmethyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6S/c1-30-19(25)14-22-20(26)15-9-11-16(12-10-15)23-21(27)18-8-5-13-24(18)31(28,29)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyNBKVJMIJBMRJFH-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.38
Rot. Bonds7

About methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 43059754) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
PubChem CID43059754
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namemethyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6S/c1-30-19(25)14-22-20(26)15-9-11-16(12-10-15)23-21(27)18-8-5-13-24(18)31(28,29)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyNBKVJMIJBMRJFH-UHFFFAOYSA-N
XLogP1.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 43059447
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
1-(benzenesulfonyl)-N-[4-(diethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 46588184
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate (CID 43059754) is methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is NBKVJMIJBMRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-30-19(25)14-22-20(26)15-9-11-16(12-10-15)23-21(27)18-8-5-13-24(18)31(28,29)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 445.50 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 43059754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).