2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid

C18H19BrN2O4S2 — CID 4996252

IUPAC2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19BrN2O4S2/c1-26-12-11-16(18(22)23)20-17(13-5-3-2-4-6-13)21-27(24,25)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyQGHMSZNWVDLOMT-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.38
Rot. Bonds8

About 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid

2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4996252) has the molecular formula C18H19BrN2O4S2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
PubChem CID4996252
Molecular FormulaC18H19BrN2O4S2
Molecular Weight471.40 g/mol
Exact Mass470.00
IUPAC Name2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(/NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19BrN2O4S2/c1-26-12-11-16(18(22)23)20-17(13-5-3-2-4-6-13)21-27(24,25)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyQGHMSZNWVDLOMT-UHFFFAOYSA-N
XLogP3.38
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid (CID 4996252) is 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C(/NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QGHMSZNWVDLOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S2/c1-26-12-11-16(18(22)23)20-17(13-5-3-2-4-6-13)21-27(24,25)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid?
2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 471.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-bromophenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4996252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).