4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid

C14H21N3O5S — CID 122073881

IUPAC4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)NCCCC(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21N3O5S/c1-10-6-7-11(9-12(10)23(21,22)17(2)3)16-14(20)15-8-4-5-13(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyOAKOOUJKPZVSAJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.23
Rot. Bonds7

About 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid

4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid (PubChem CID 122073881) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
PubChem CID122073881
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)NCCCC(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C14H21N3O5S/c1-10-6-7-11(9-12(10)23(21,22)17(2)3)16-14(20)15-8-4-5-13(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyOAKOOUJKPZVSAJ-UHFFFAOYSA-N
XLogP1.23
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.23
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

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(methylamino)butanamide
CID 61259448
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-hydroxypentanamide
CID 79194533
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
4-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122085552
7-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]heptanamide
CID 119675156
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070
4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide
CID 26774195
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2,2,2-trifluoroacetamide
CID 62735221

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid (CID 122073881) is 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid is Cc1ccc(NC(=O)NCCCC(=O)O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid?
The InChIKey is OAKOOUJKPZVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-10-6-7-11(9-12(10)23(21,22)17(2)3)16-14(20)15-8-4-5-13(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid?
4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid has a molecular weight of 343.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122073881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).