N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23N3O5S — CID 39280812

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23N3O5S/c1-28-17-9-6-15(13-18(17)29(26,27)23-10-2-3-11-23)20(25)22-16-7-4-14(5-8-16)12-19(21)24/h4-9,13H,2-3,10-12H2,1H3,(H2,21,24)(H,22,25)
InChIKeyFYIWNCSMUGNMSA-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.76
Rot. Bonds7

About N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 39280812) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID39280812
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23N3O5S/c1-28-17-9-6-15(13-18(17)29(26,27)23-10-2-3-11-23)20(25)22-16-7-4-14(5-8-16)12-19(21)24/h4-9,13H,2-3,10-12H2,1H3,(H2,21,24)(H,22,25)
InChIKeyFYIWNCSMUGNMSA-UHFFFAOYSA-N
XLogP1.76
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 45373598
4-methoxy-N-(4-phenoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 18892205
N-(4-carbamoylphenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 7926425
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2664930

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 39280812) is N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FYIWNCSMUGNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-17-9-6-15(13-18(17)29(26,27)23-10-2-3-11-23)20(25)22-16-7-4-14(5-8-16)12-19(21)24/h4-9,13H,2-3,10-12H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 39280812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).