(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide

C17H20ClN3O5S — CID 8008354

IUPAC(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide
SMILESCOc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H20ClN3O5S/c1-10(20-14-8-13(18)15(25-2)9-16(14)26-3)17(22)21-11-4-6-12(7-5-11)27(19,23)24/h4-10,20H,1-3H3,(H,21,22)(H2,19,23,24)/t10-/m0/s1
InChIKeyVZGYNUKDZLAHTI-JTQLQIEISA-N
MW413.88 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide

(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 8008354) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide
PubChem CID8008354
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide
SMILESCOc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H20ClN3O5S/c1-10(20-14-8-13(18)15(25-2)9-16(14)26-3)17(22)21-11-4-6-12(7-5-11)27(19,23)24/h4-10,20H,1-3H3,(H,21,22)(H2,19,23,24)/t10-/m0/s1
InChIKeyVZGYNUKDZLAHTI-JTQLQIEISA-N
XLogP2.44
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide
CID 4787331
(2R)-N-(4-acetamidophenyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 7831164
(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 35960377
2-(4,5-dimethoxy-2-methylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 47005946
(2S)-2-(2-methoxyanilino)-N-(4-sulfamoylphenyl)propanamide
CID 7777353
2-(5-chloro-2,4-dimethoxyanilino)-N-methylpropanamide
CID 43085511
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 55942705
2-(3,4-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42911852
(2S)-N-(2-acetylphenyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 35960485
2-(3,5-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912015
(2S)-2-(2-methoxy-5-methylanilino)-N-(3-sulfamoylphenyl)propanamide
CID 25355632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide (CID 8008354) is (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide is COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is VZGYNUKDZLAHTI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-10(20-14-8-13(18)15(25-2)9-16(14)26-3)17(22)21-11-4-6-12(7-5-11)27(19,23)24/h4-10,20H,1-3H3,(H,21,22)(H2,19,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 413.88 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2,4-dimethoxyanilino)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 8008354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).