tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate

C19H20FN3O4S — CID 22567075

IUPACtert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C19H20FN3O4S/c1-12-16-11-14(22-28(25,26)15-7-5-6-13(20)10-15)8-9-17(16)23(21-12)18(24)27-19(2,3)4/h5-11,22H,1-4H3
InChIKeyYLAJWOMNVOQRCJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate

tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate (PubChem CID 22567075) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate
PubChem CID22567075
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Nametert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C19H20FN3O4S/c1-12-16-11-14(22-28(25,26)15-7-5-6-13(20)10-15)8-9-17(16)23(21-12)18(24)27-19(2,3)4/h5-11,22H,1-4H3
InChIKeyYLAJWOMNVOQRCJ-UHFFFAOYSA-N
XLogP4.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1h-Indazole-1-carboxylic acid,5-amino-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260624
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-nitro-,1,1-dimethylethyl ester
CID 22260879
N-(N-tert-butoxycarbonyl-3-phenyl-1H-indazol-5-yl)-3-fluorobenzenesulfonamide
CID 22567057
Tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate
CID 22567153
N-[2-[5-[(3-fluorophenyl)sulfonylamino]-1H-indazol-3-yl]phenyl]acetamide
CID 22567215
Tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
CID 58374313
tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate
CID 59797163
5-[(3-Fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid
CID 68877899
Tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate
CID 130241171
Butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
CID 155128874
6-Fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid
CID 155128983
Tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
CID 155135065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate (CID 22567075) is tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(NS(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate?
The InChIKey is YLAJWOMNVOQRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-12-16-11-14(22-28(25,26)15-7-5-6-13(20)10-15)8-9-17(16)23(21-12)18(24)27-19(2,3)4/h5-11,22H,1-4H3.
What are the key properties of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate?
tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 22567075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).