1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H25N3O5S — CID 122074858

IUPAC1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H25N3O5S/c1-3-4-9-18-26(24,25)14-7-5-6-13(11-14)19-16(23)20-10-8-17(2,12-20)15(21)22/h5-7,11,18H,3-4,8-10,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyUJWCYAXNLGIOFY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.09
Rot. Bonds7

About 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122074858) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122074858
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H25N3O5S/c1-3-4-9-18-26(24,25)14-7-5-6-13(11-14)19-16(23)20-10-8-17(2,12-20)15(21)22/h5-7,11,18H,3-4,8-10,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyUJWCYAXNLGIOFY-UHFFFAOYSA-N
XLogP2.09
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
N-[3-(butylsulfamoyl)phenyl]-3-chlorocyclobutane-1-carboxamide
CID 126830291
1-[[4-(cyclopropylmethylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085695
N-[4-(butylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
CID 2991195
1-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075521
1-[[4-(cyclopropylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085678
3-methyl-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256637
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
3-methyl-1-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080073
1-[5-(ethylsulfamoyl)-2-methylbenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257445
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122074858) is 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCCCNS(=O)(=O)c1cccc(NC(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UJWCYAXNLGIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-4-9-18-26(24,25)14-7-5-6-13(11-14)19-16(23)20-10-8-17(2,12-20)15(21)22/h5-7,11,18H,3-4,8-10,12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).