6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide

C18H18ClN5O5S2 — CID 142882973

IUPAC6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)c1ccccc1
InChIInChI=1S/C18H18ClN5O5S2/c1-10(2)14(11-6-4-3-5-7-11)22-18-17(23-31(28,29)24-18)21-13-9-8-12(19)16(15(13)25)30(20,26)27/h3-9,14,25H,1H2,2H3,(H,21,23)(H,22,24)(H2,20,26,27)/t14-/m1/s1
InChIKeyJNXUZGARWKPBMG-CQSZACIVSA-N
MW483.96 g/mol
LogP2.07
Rot. Bonds5

About 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide (PubChem CID 142882973) has the molecular formula C18H18ClN5O5S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide
PubChem CID142882973
Molecular FormulaC18H18ClN5O5S2
Molecular Weight483.96 g/mol
Exact Mass483.04
IUPAC Name6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)c1ccccc1
InChIInChI=1S/C18H18ClN5O5S2/c1-10(2)14(11-6-4-3-5-7-11)22-18-17(23-31(28,29)24-18)21-13-9-8-12(19)16(15(13)25)30(20,26)27/h3-9,14,25H,1H2,2H3,(H,21,23)(H,22,24)(H2,20,26,27)/t14-/m1/s1
InChIKeyJNXUZGARWKPBMG-CQSZACIVSA-N
XLogP2.07
TPSA163.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-chloro-3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide;2-[[1,1-dioxo-4-[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1,2,5-thiadiazol-3-yl]amino]-6-isocyanophenol;2-isocyano-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
CID 159064132
6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide
CID 142882924
6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173479186
3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide
CID 91269755
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629059
6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide
CID 173481728
6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide
CID 135458375
6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 158497080
1-(3-bromophenyl)-3-(4-chloro-2-hydroxy-3-sulfamoylphenyl)urea
CID 70154985
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea
CID 10269300
[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]urea
CID 87695533
2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide (CID 142882973) is 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide is C=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)c1ccccc1.
What is the InChIKey of 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide?
The InChIKey is JNXUZGARWKPBMG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClN5O5S2/c1-10(2)14(11-6-4-3-5-7-11)22-18-17(23-31(28,29)24-18)21-13-9-8-12(19)16(15(13)25)30(20,26)27/h3-9,14,25H,1H2,2H3,(H,21,23)(H,22,24)(H2,20,26,27)/t14-/m1/s1.
What are the key properties of 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide?
6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide has a molecular weight of 483.96 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 142882973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).