2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C20H21BrClN5O4S — CID 164573911

IUPAC2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C20H21BrClN5O4S/c1-26(32(29,30)18-9-14(21)8-13-11-23-25-20(13)18)12-19(28)24-15-2-3-17(16(22)10-15)27-4-6-31-7-5-27/h2-3,8-11H,4-7,12H2,1H3,(H,23,25)(H,24,28)
InChIKeyPBLAHSQLPKAMKY-UHFFFAOYSA-N
MW542.84 g/mol
LogP3.07
Rot. Bonds6

About 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 164573911) has the molecular formula C20H21BrClN5O4S and a molecular weight of 542.84 g/mol. Its IUPAC name is 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID164573911
Molecular FormulaC20H21BrClN5O4S
Molecular Weight542.84 g/mol
Exact Mass541.02
IUPAC Name2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C20H21BrClN5O4S/c1-26(32(29,30)18-9-14(21)8-13-11-23-25-20(13)18)12-19(28)24-15-2-3-17(16(22)10-15)27-4-6-31-7-5-27/h2-3,8-11H,4-7,12H2,1H3,(H,23,25)(H,24,28)
InChIKeyPBLAHSQLPKAMKY-UHFFFAOYSA-N
XLogP3.07
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 164573911) is 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12.
What is the InChIKey of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is PBLAHSQLPKAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O4S/c1-26(32(29,30)18-9-14(21)8-13-11-23-25-20(13)18)12-19(28)24-15-2-3-17(16(22)10-15)27-4-6-31-7-5-27/h2-3,8-11H,4-7,12H2,1H3,(H,23,25)(H,24,28).
What are the key properties of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 542.84 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 164573911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).