[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid

C16H14Cl3N3O4S2 — CID 87892755

IUPAC[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C[C@H](NC(=O)S)c2cccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl3N3O4S2/c17-10-3-1-2-9(15(10)19)13(22-16(24)27)7-14(23)21-12-5-4-8(6-11(12)18)28(20,25)26/h1-6,13H,7H2,(H,21,23)(H2,20,25,26)(H2,22,24,27)/t13-/m0/s1
InChIKeyYPPNAWKJVUOFRR-ZDUSSCGKSA-N
MW482.80 g/mol
LogP4.00
Rot. Bonds6

About [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid

[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid (PubChem CID 87892755) has the molecular formula C16H14Cl3N3O4S2 and a molecular weight of 482.80 g/mol. Its IUPAC name is [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid
PubChem CID87892755
Molecular FormulaC16H14Cl3N3O4S2
Molecular Weight482.80 g/mol
Exact Mass480.95
IUPAC Name[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C[C@H](NC(=O)S)c2cccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl3N3O4S2/c17-10-3-1-2-9(15(10)19)13(22-16(24)27)7-14(23)21-12-5-4-8(6-11(12)18)28(20,25)26/h1-6,13H,7H2,(H,21,23)(H2,20,25,26)(H2,22,24,27)/t13-/m0/s1
InChIKeyYPPNAWKJVUOFRR-ZDUSSCGKSA-N
XLogP4.00
TPSA118.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.80
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-(3-sulfamoylphenyl)propanamide
CID 8008810
3-(carbamoylamino)-3-(2-chlorophenyl)-N-(3-sulfamoylphenyl)propanamide
CID 4846215
N-(2-chloro-4-sulfamoylphenyl)-3-sulfanylpropanamide
CID 23645367
N-(2-chloro-4-sulfamoylphenyl)pentanamide
CID 43134096
3-amino-N-(2-chloro-5-sulfamoylphenyl)butanamide
CID 54924131
N-(2-chloro-5-sulfamoylphenyl)propanamide
CID 61130694
4-chloro-N-(2-chloro-4-sulfamoylphenyl)benzamide
CID 43134088
2-[3-(3-chloro-5-methylphenoxy)-5-methylphenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 143402513
N-(2-chloro-4-sulfamoylphenyl)-2-iodobenzamide
CID 43246729
N-(2-methyl-4-sulfamoylphenyl)propanamide
CID 43133967
N-(2-chloro-4-sulfamoylphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475777
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid?
The IUPAC name of [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid (CID 87892755) is [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid.
What is the SMILES notation for [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid?
The canonical SMILES for [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid is NS(=O)(=O)c1ccc(NC(=O)C[C@H](NC(=O)S)c2cccc(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid?
The InChIKey is YPPNAWKJVUOFRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14Cl3N3O4S2/c17-10-3-1-2-9(15(10)19)13(22-16(24)27)7-14(23)21-12-5-4-8(6-11(12)18)28(20,25)26/h1-6,13H,7H2,(H,21,23)(H2,20,25,26)(H2,22,24,27)/t13-/m0/s1.
What are the key properties of [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid?
[(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid has a molecular weight of 482.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(2-chloro-4-sulfamoylanilino)-1-(2,3-dichlorophenyl)-3-oxopropyl]carbamothioic S-acid is sourced from PubChem (CID 87892755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).