3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide

C25H22ClN3O6S — CID 91269755

IUPAC3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide
SMILESCOC(O)c1c(Nc2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O
InChIInChI=1S/C25H22ClN3O6S/c1-35-25(32)18-17(13-12-16(26)24(18)36(27,33)34)28-20-21(23(31)22(20)30)29-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,19,25,28-29,32H,1H3,(H2,27,33,34)
InChIKeyUNVGXFLGGKPNCF-UHFFFAOYSA-N
MW527.99 g/mol
LogP3.17
Rot. Bonds9

About 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide

3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide (PubChem CID 91269755) has the molecular formula C25H22ClN3O6S and a molecular weight of 527.99 g/mol. Its IUPAC name is 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide
PubChem CID91269755
Molecular FormulaC25H22ClN3O6S
Molecular Weight527.99 g/mol
Exact Mass527.09
IUPAC Name3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide
SMILESCOC(O)c1c(Nc2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O
InChIInChI=1S/C25H22ClN3O6S/c1-35-25(32)18-17(13-12-16(26)24(18)36(27,33)34)28-20-21(23(31)22(20)30)29-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,19,25,28-29,32H,1H3,(H2,27,33,34)
InChIKeyUNVGXFLGGKPNCF-UHFFFAOYSA-N
XLogP3.17
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide
CID 90740758
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-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 59178032
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
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629288
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 44628210
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 137479548
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide
CID 163603789
N-benzhydryl-2,6-dichlorobenzenesulfonamide
CID 3332711
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The IUPAC name of 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide (CID 91269755) is 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The canonical SMILES for 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide is COC(O)c1c(Nc2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O.
What is the InChIKey of 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The InChIKey is UNVGXFLGGKPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6S/c1-35-25(32)18-17(13-12-16(26)24(18)36(27,33)34)28-20-21(23(31)22(20)30)29-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,19,25,28-29,32H,1H3,(H2,27,33,34).
What are the key properties of 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide has a molecular weight of 527.99 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]amino]-6-chloro-2-[hydroxy(methoxy)methyl]benzenesulfonamide is sourced from PubChem (CID 91269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).