N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide

C23H21ClFN3O4S2 — CID 58054434

IUPACN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIInChI=1S/C23H21ClFN3O4S2/c1-14(29)26-11-15-4-3-5-16(10-15)12-28-19-7-6-17(25)23(32-2)22(19)18(27-28)13-34(30,31)21-9-8-20(24)33-21/h3-10H,11-13H2,1-2H3,(H,26,29)
InChIKeyNLZCWVFLKXZCKE-UHFFFAOYSA-N
MW522.02 g/mol
LogP4.56
Rot. Bonds8

About N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide (PubChem CID 58054434) has the molecular formula C23H21ClFN3O4S2 and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
PubChem CID58054434
Molecular FormulaC23H21ClFN3O4S2
Molecular Weight522.02 g/mol
Exact Mass521.06
IUPAC NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIInChI=1S/C23H21ClFN3O4S2/c1-14(29)26-11-15-4-3-5-16(10-15)12-28-19-7-6-17(25)23(32-2)22(19)18(27-28)13-34(30,31)21-9-8-20(24)33-21/h3-10H,11-13H2,1-2H3,(H,26,29)
InChIKeyNLZCWVFLKXZCKE-UHFFFAOYSA-N
XLogP4.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide (CID 58054434) is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide is COc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1.
What is the InChIKey of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is NLZCWVFLKXZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4S2/c1-14(29)26-11-15-4-3-5-16(10-15)12-28-19-7-6-17(25)23(32-2)22(19)18(27-28)13-34(30,31)21-9-8-20(24)33-21/h3-10H,11-13H2,1-2H3,(H,26,29).
What are the key properties of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide?
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 522.02 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58054434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).