3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide

C21H17ClFN3O4S2 — CID 58054455

IUPAC3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide
SMILESCOc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C21H17ClFN3O4S2/c1-30-16-6-5-14(23)20-19(16)15(11-32(28,29)18-8-7-17(22)31-18)25-26(20)10-12-3-2-4-13(9-12)21(24)27/h2-9H,10-11H2,1H3,(H2,24,27)
InChIKeyIXDRWGXNVIAKRB-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.02
Rot. Bonds7

About 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide

3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide (PubChem CID 58054455) has the molecular formula C21H17ClFN3O4S2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide
PubChem CID58054455
Molecular FormulaC21H17ClFN3O4S2
Molecular Weight493.97 g/mol
Exact Mass493.03
IUPAC Name3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide
SMILESCOc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C21H17ClFN3O4S2/c1-30-16-6-5-14(23)20-19(16)15(11-32(28,29)18-8-7-17(22)31-18)25-26(20)10-12-3-2-4-13(9-12)21(24)27/h2-9H,10-11H2,1H3,(H2,24,27)
InChIKeyIXDRWGXNVIAKRB-UHFFFAOYSA-N
XLogP4.02
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 58054487
3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}-N-methylbenzamide
CID 58054532
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59455990
3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}benzamide
CID 59456003
N-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-5-fluoro-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]acetamide
CID 59456019
N-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-7-fluoro-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]acetamide
CID 59456098
N-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]acetamide
CID 59456102
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-N-methylacetamide
CID 70685474
[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
CID 58054371
1-[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
CID 58054382
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one
CID 58054412
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
CID 58054414

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide?
The IUPAC name of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide (CID 58054455) is 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide is COc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide?
The InChIKey is IXDRWGXNVIAKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S2/c1-30-16-6-5-14(23)20-19(16)15(11-32(28,29)18-8-7-17(22)31-18)25-26(20)10-12-3-2-4-13(9-12)21(24)27/h2-9H,10-11H2,1H3,(H2,24,27).
What are the key properties of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide?
3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]benzamide is sourced from PubChem (CID 58054455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).