[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate

C18H17Br2NO4S2 — CID 3114064

IUPAC[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(C(=S)N3CCOCC3)cc2Br)cc1
InChIInChI=1S/C18H17Br2NO4S2/c1-12-2-4-14(5-3-12)27(22,23)25-17-15(19)10-13(11-16(17)20)18(26)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyGRIJGGUYDSYORJ-UHFFFAOYSA-N
MW535.28 g/mol
LogP4.30
Rot. Bonds4

About [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate

[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 3114064) has the molecular formula C18H17Br2NO4S2 and a molecular weight of 535.28 g/mol. Its IUPAC name is [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
PubChem CID3114064
Molecular FormulaC18H17Br2NO4S2
Molecular Weight535.28 g/mol
Exact Mass532.90
IUPAC Name[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(C(=S)N3CCOCC3)cc2Br)cc1
InChIInChI=1S/C18H17Br2NO4S2/c1-12-2-4-14(5-3-12)27(22,23)25-17-15(19)10-13(11-16(17)20)18(26)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyGRIJGGUYDSYORJ-UHFFFAOYSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.28
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate
CID 4018368
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
CID 134717200
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (CID 3114064) is [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Br)cc(C(=S)N3CCOCC3)cc2Br)cc1.
What is the InChIKey of [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is GRIJGGUYDSYORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO4S2/c1-12-2-4-14(5-3-12)27(22,23)25-17-15(19)10-13(11-16(17)20)18(26)21-6-8-24-9-7-21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 535.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).