6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide

C21H22BrClN4O3S — CID 86699003

IUPAC6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCBr)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22BrClN4O3S/c1-24-21(28)20-17-11-16(13-3-4-13)19(26(10-9-22)31(2,29)30)12-18(17)25-27(20)15-7-5-14(23)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,28)
InChIKeyJSXMIXMDDWPLHQ-UHFFFAOYSA-N
MW525.86 g/mol
LogP4.08
Rot. Bonds7

About 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide

6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (PubChem CID 86699003) has the molecular formula C21H22BrClN4O3S and a molecular weight of 525.86 g/mol. Its IUPAC name is 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
PubChem CID86699003
Molecular FormulaC21H22BrClN4O3S
Molecular Weight525.86 g/mol
Exact Mass524.03
IUPAC Name6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCBr)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22BrClN4O3S/c1-24-21(28)20-17-11-16(13-3-4-13)19(26(10-9-22)31(2,29)30)12-18(17)25-27(20)15-7-5-14(23)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,28)
InChIKeyJSXMIXMDDWPLHQ-UHFFFAOYSA-N
XLogP4.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
CID 71768611
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
2-(5-chloro-2-pyridinyl)-5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 71760906
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
CID 56962929
5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 67512363
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 69250184
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
CID 67962379
1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
CID 87428229
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(5-methyl-2-pyridinyl)indazole-3-carboxamide
CID 71766662

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The IUPAC name of 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (CID 86699003) is 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.
What is the SMILES notation for 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The canonical SMILES for 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCBr)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The InChIKey is JSXMIXMDDWPLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O3S/c1-24-21(28)20-17-11-16(13-3-4-13)19(26(10-9-22)31(2,29)30)12-18(17)25-27(20)15-7-5-14(23)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,28).
What are the key properties of 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide has a molecular weight of 525.86 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is sourced from PubChem (CID 86699003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).