3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C20H22ClN5O6S — CID 89449869

IUPAC3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCN(C)c1ccc(-c2nnc([C@@H](N)CCC(=O)Nc3cc(Cl)cc(S(=O)(=O)O)c3O)o2)cc1
InChIInChI=1S/C20H22ClN5O6S/c1-26(2)13-5-3-11(4-6-13)19-24-25-20(32-19)14(22)7-8-17(27)23-15-9-12(21)10-16(18(15)28)33(29,30)31/h3-6,9-10,14,28H,7-8,22H2,1-2H3,(H,23,27)(H,29,30,31)/t14-/m0/s1
InChIKeyFLVFKRMSNIKUJM-AWEZNQCLSA-N
MW495.95 g/mol
LogP2.83
Rot. Bonds8

About 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89449869) has the molecular formula C20H22ClN5O6S and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID89449869
Molecular FormulaC20H22ClN5O6S
Molecular Weight495.95 g/mol
Exact Mass495.10
IUPAC Name3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCN(C)c1ccc(-c2nnc([C@@H](N)CCC(=O)Nc3cc(Cl)cc(S(=O)(=O)O)c3O)o2)cc1
InChIInChI=1S/C20H22ClN5O6S/c1-26(2)13-5-3-11(4-6-13)19-24-25-20(32-19)14(22)7-8-17(27)23-15-9-12(21)10-16(18(15)28)33(29,30)31/h3-6,9-10,14,28H,7-8,22H2,1-2H3,(H,23,27)(H,29,30,31)/t14-/m0/s1
InChIKeyFLVFKRMSNIKUJM-AWEZNQCLSA-N
XLogP2.83
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89449869) is 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is CN(C)c1ccc(-c2nnc([C@@H](N)CCC(=O)Nc3cc(Cl)cc(S(=O)(=O)O)c3O)o2)cc1.
What is the InChIKey of 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is FLVFKRMSNIKUJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClN5O6S/c1-26(2)13-5-3-11(4-6-13)19-24-25-20(32-19)14(22)7-8-17(27)23-15-9-12(21)10-16(18(15)28)33(29,30)31/h3-6,9-10,14,28H,7-8,22H2,1-2H3,(H,23,27)(H,29,30,31)/t14-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 495.95 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89449869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).