3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide

C13H20N4O5S — CID 163792004

IUPAC3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc1N
InChIInChI=1S/C13H20N4O5S/c1-22-11-3-2-9(8-10(11)14)23(20,21)17(6-4-12(15)18)7-5-13(16)19/h2-3,8H,4-7,14H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyMXOZSMKMIBYXJS-UHFFFAOYSA-N
MW344.39 g/mol
LogP-0.98
Rot. Bonds9

About 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide

3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide (PubChem CID 163792004) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide
PubChem CID163792004
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc1N
InChIInChI=1S/C13H20N4O5S/c1-22-11-3-2-9(8-10(11)14)23(20,21)17(6-4-12(15)18)7-5-13(16)19/h2-3,8H,4-7,14H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyMXOZSMKMIBYXJS-UHFFFAOYSA-N
XLogP-0.98
TPSA158.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide (CID 163792004) is 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide is COc1ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide?
The InChIKey is MXOZSMKMIBYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-22-11-3-2-9(8-10(11)14)23(20,21)17(6-4-12(15)18)7-5-13(16)19/h2-3,8H,4-7,14H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide?
3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide has a molecular weight of 344.39 g/mol, XLogP of -0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide is sourced from PubChem (CID 163792004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).