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

C21H23ClFN5O4S — CID 171395596

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C21H23ClFN5O4S/c1-13-9-15-20(25-26-21(15)23)18(10-13)33(30,31)27(2)12-19(29)24-14-3-4-17(16(22)11-14)28-5-7-32-8-6-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyJYYSWQWDIHONAN-UHFFFAOYSA-N
MW495.96 g/mol
LogP2.76
Rot. Bonds6

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

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide (PubChem CID 171395596) has the molecular formula C21H23ClFN5O4S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide
PubChem CID171395596
Molecular FormulaC21H23ClFN5O4S
Molecular Weight495.96 g/mol
Exact Mass495.11
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C21H23ClFN5O4S/c1-13-9-15-20(25-26-21(15)23)18(10-13)33(30,31)27(2)12-19(29)24-14-3-4-17(16(22)11-14)28-5-7-32-8-6-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyJYYSWQWDIHONAN-UHFFFAOYSA-N
XLogP2.76
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 52.76
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 N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide (CID 171395596) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c2n[nH]c(F)c2c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The InChIKey is JYYSWQWDIHONAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S/c1-13-9-15-20(25-26-21(15)23)18(10-13)33(30,31)27(2)12-19(29)24-14-3-4-17(16(22)11-14)28-5-7-32-8-6-28/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide has a molecular weight of 495.96 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 171395596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).