3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid

C14H21N3O5S — CID 131908004

IUPAC3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H21N3O5S/c1-11-3-5-12(6-4-11)23(21,22)17-9-2-8-15-14(20)16-10-7-13(18)19/h3-6,17H,2,7-10H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyHWVYBQOWQAINGN-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.44
Rot. Bonds9

About 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid

3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid (PubChem CID 131908004) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
PubChem CID131908004
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C14H21N3O5S/c1-11-3-5-12(6-4-11)23(21,22)17-9-2-8-15-14(20)16-10-7-13(18)19/h3-6,17H,2,7-10H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyHWVYBQOWQAINGN-UHFFFAOYSA-N
XLogP0.44
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.44
H-Bond Donors ≤ 54
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-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
CID 122023077
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
CID 3055648
4-methyl-N-(5-methylhex-5-enyl)benzenesulfonamide
CID 100928656
5-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,3-oxazole-4-carboxamide
CID 74245279
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
4-(methylamino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 119704161
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid (CID 131908004) is 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid is Cc1ccc(S(=O)(=O)NCCCNC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid?
The InChIKey is HWVYBQOWQAINGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-11-3-5-12(6-4-11)23(21,22)17-9-2-8-15-14(20)16-10-7-13(18)19/h3-6,17H,2,7-10H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid?
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid has a molecular weight of 343.41 g/mol, XLogP of 0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 131908004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).