6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C16H18ClN3O6S2 — CID 58466558

IUPAC6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCSC3)c(=O)c2=O)c1O
InChIInChI=1S/C16H18ClN3O6S2/c1-20(26-2)28(24,25)16-9(17)3-4-10(13(16)21)19-12-11(14(22)15(12)23)18-8-5-6-27-7-8/h3-4,8,18-19,21H,5-7H2,1-2H3
InChIKeyRKUGUOAKUDKJSC-UHFFFAOYSA-N
MW447.92 g/mol
LogP1.48
Rot. Bonds7

About 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 58466558) has the molecular formula C16H18ClN3O6S2 and a molecular weight of 447.92 g/mol. Its IUPAC name is 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID58466558
Molecular FormulaC16H18ClN3O6S2
Molecular Weight447.92 g/mol
Exact Mass447.03
IUPAC Name6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCSC3)c(=O)c2=O)c1O
InChIInChI=1S/C16H18ClN3O6S2/c1-20(26-2)28(24,25)16-9(17)3-4-10(13(16)21)19-12-11(14(22)15(12)23)18-8-5-6-27-7-8/h3-4,8,18-19,21H,5-7H2,1-2H3
InChIKeyRKUGUOAKUDKJSC-UHFFFAOYSA-N
XLogP1.48
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44628982
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-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629059
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
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 90738877
6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 58466563
6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 90960457
6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 137479511
6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 59327349
N-(2,6-dichlorophenyl)thiolan-3-amine
CID 65467790
6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide
CID 163603789

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 58466558) is 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCSC3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is RKUGUOAKUDKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O6S2/c1-20(26-2)28(24,25)16-9(17)3-4-10(13(16)21)19-12-11(14(22)15(12)23)18-8-5-6-27-7-8/h3-4,8,18-19,21H,5-7H2,1-2H3.
What are the key properties of 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 447.92 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3,4-dioxo-2-(thiolan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 58466558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).