3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide

C26H21ClN6O5S — CID 50913183

IUPAC3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide
SMILESCS(=O)(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]nc(NC(=O)c5cccc(Cl)c5)c4c3)c(=O)c2=O)c1
InChIInChI=1S/C26H21ClN6O5S/c1-39(37,38)33-18-7-2-4-14(10-18)13-28-21-22(24(35)23(21)34)29-17-8-9-20-19(12-17)25(32-31-20)30-26(36)15-5-3-6-16(27)11-15/h2-12,28-29,33H,13H2,1H3,(H2,30,31,32,36)
InChIKeyUABRLRZZAWIUOZ-UHFFFAOYSA-N
MW565.01 g/mol
LogP3.79
Rot. Bonds9

About 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide

3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide (PubChem CID 50913183) has the molecular formula C26H21ClN6O5S and a molecular weight of 565.01 g/mol. Its IUPAC name is 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide
PubChem CID50913183
Molecular FormulaC26H21ClN6O5S
Molecular Weight565.01 g/mol
Exact Mass564.10
IUPAC Name3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide
SMILESCS(=O)(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]nc(NC(=O)c5cccc(Cl)c5)c4c3)c(=O)c2=O)c1
InChIInChI=1S/C26H21ClN6O5S/c1-39(37,38)33-18-7-2-4-14(10-18)13-28-21-22(24(35)23(21)34)29-17-8-9-20-19(12-17)25(32-31-20)30-26(36)15-5-3-6-16(27)11-15/h2-12,28-29,33H,13H2,1H3,(H2,30,31,32,36)
InChIKeyUABRLRZZAWIUOZ-UHFFFAOYSA-N
XLogP3.79
TPSA162.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
CID 11951472
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 57475513
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
N-[5-[(3,4-dichlorophenyl)sulfamoyl]-1H-indazol-3-yl]benzamide
CID 22567162
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
N-[2-(3-chlorophenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 18114724
N-(5-hydroxy-1H-indazol-3-yl)benzamide
CID 45086916
3-chloro-N-[3-(sulfamoylamino)phenyl]benzamide
CID 60729874
5-chloro-2-iodo-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 46453145
3-chloro-N-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011684
3-chloro-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide (CID 50913183) is 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide is CS(=O)(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]nc(NC(=O)c5cccc(Cl)c5)c4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide?
The InChIKey is UABRLRZZAWIUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O5S/c1-39(37,38)33-18-7-2-4-14(10-18)13-28-21-22(24(35)23(21)34)29-17-8-9-20-19(12-17)25(32-31-20)30-26(36)15-5-3-6-16(27)11-15/h2-12,28-29,33H,13H2,1H3,(H2,30,31,32,36).
What are the key properties of 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide?
3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide has a molecular weight of 565.01 g/mol, XLogP of 3.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 50913183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).