4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide

C21H23Cl2N3O3S — CID 142025006

IUPAC4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide
SMILESCCC(Cl)(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(ccn3CCl)c2)cc1
InChIInChI=1S/C21H23Cl2N3O3S/c1-3-21(23,4-2)24-20(27)15-5-7-17(8-6-15)25-30(28,29)18-9-10-19-16(13-18)11-12-26(19)14-22/h5-13,25H,3-4,14H2,1-2H3,(H,24,27)
InChIKeyYZOHACCUHZIWAK-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.12
Rot. Bonds8

About 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide

4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide (PubChem CID 142025006) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide
PubChem CID142025006
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide
SMILESCCC(Cl)(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(ccn3CCl)c2)cc1
InChIInChI=1S/C21H23Cl2N3O3S/c1-3-21(23,4-2)24-20(27)15-5-7-17(8-6-15)25-30(28,29)18-9-10-19-16(13-18)11-12-26(19)14-22/h5-13,25H,3-4,14H2,1-2H3,(H,24,27)
InChIKeyYZOHACCUHZIWAK-UHFFFAOYSA-N
XLogP5.12
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[(1-ethylindol-5-yl)sulfonylamino]-N-(1-fluoro-2-methylpropan-2-yl)benzamide
CID 18343238
4-[(4-chlorophenyl)sulfonylamino]-N-(2-methylbutan-2-yl)benzamide
CID 94621798
1-acetyl-N-(1-propylindol-5-yl)-2,3-dihydroindole-6-sulfonamide
CID 126776307
3-chloro-5-[(1-ethylindol-5-yl)sulfamoyl]-2-hydroxybenzamide
CID 130406144
N-(2-methylbutan-2-yl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 49189146
N-[1-[2-(diethylamino)ethyl]indol-5-yl]naphthalene-2-sulfonamide
CID 11270131
4-[(3,4-dimethylphenyl)sulfonylamino]-N-ethylbenzamide
CID 51163080
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107
4-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 18279871
4-bromo-N-[1-[2-(dimethylamino)ethyl]indol-5-yl]benzenesulfonamide
CID 11676162
N-hydroxy-4-(naphthalen-2-ylsulfonylamino)benzamide
CID 86231375
N-methyl-4-[[4-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 55814374

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide?
The IUPAC name of 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide (CID 142025006) is 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide.
What is the SMILES notation for 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide?
The canonical SMILES for 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide is CCC(Cl)(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(ccn3CCl)c2)cc1.
What is the InChIKey of 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide?
The InChIKey is YZOHACCUHZIWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-3-21(23,4-2)24-20(27)15-5-7-17(8-6-15)25-30(28,29)18-9-10-19-16(13-18)11-12-26(19)14-22/h5-13,25H,3-4,14H2,1-2H3,(H,24,27).
What are the key properties of 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide?
4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide has a molecular weight of 468.41 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(chloromethyl)indol-5-yl]sulfonylamino]-N-(3-chloropentan-3-yl)benzamide is sourced from PubChem (CID 142025006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).