1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H23N3O5S — CID 122017256

IUPAC1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCNS(=O)(=O)c1cccc(CNC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O5S/c1-3-18-25(23,24)13-6-4-5-12(9-13)10-17-15(22)19-8-7-16(2,11-19)14(20)21/h4-6,9,18H,3,7-8,10-11H2,1-2H3,(H,17,22)(H,20,21)
InChIKeySWGAYQPNCQKXBA-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.99
Rot. Bonds6

About 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122017256) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122017256
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCNS(=O)(=O)c1cccc(CNC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O5S/c1-3-18-25(23,24)13-6-4-5-12(9-13)10-17-15(22)19-8-7-16(2,11-19)14(20)21/h4-6,9,18H,3,7-8,10-11H2,1-2H3,(H,17,22)(H,20,21)
InChIKeySWGAYQPNCQKXBA-UHFFFAOYSA-N
XLogP0.99
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000591
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122074858
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
1-[5-(ethylsulfamoyl)-2-methylbenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257445
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122017256) is 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCNS(=O)(=O)c1cccc(CNC(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SWGAYQPNCQKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-18-25(23,24)13-6-4-5-12(9-13)10-17-15(22)19-8-7-16(2,11-19)14(20)21/h4-6,9,18H,3,7-8,10-11H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122017256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).