N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide

C25H20N4O3S — CID 138592982

IUPACN-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESCn1ncc2ccc(S(=O)(=O)c3ccc(CNC(=O)c4ccc5ccncc5c4)cc3)cc21
InChIInChI=1S/C25H20N4O3S/c1-29-24-13-23(9-6-20(24)16-28-29)33(31,32)22-7-2-17(3-8-22)14-27-25(30)19-5-4-18-10-11-26-15-21(18)12-19/h2-13,15-16H,14H2,1H3,(H,27,30)
InChIKeyWRCXHNSHZNUFDC-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.88
Rot. Bonds5

About N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide

N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide (PubChem CID 138592982) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
PubChem CID138592982
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESCn1ncc2ccc(S(=O)(=O)c3ccc(CNC(=O)c4ccc5ccncc5c4)cc3)cc21
InChIInChI=1S/C25H20N4O3S/c1-29-24-13-23(9-6-20(24)16-28-29)33(31,32)22-7-2-17(3-8-22)14-27-25(30)19-5-4-18-10-11-26-15-21(18)12-19/h2-13,15-16H,14H2,1H3,(H,27,30)
InChIKeyWRCXHNSHZNUFDC-UHFFFAOYSA-N
XLogP3.88
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(pyridin-3-ylmethyl)indazole-6-carboxamide
CID 110475596
N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 155109654
N-(2-acetamidoethyl)-1-methylindazole-6-carboxamide
CID 110475586
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235
N-[[4-(benzenesulfonyl)phenyl]methyl]quinoline-6-carboxamide
CID 56943128
N-[[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 66609492
N-[[4-(1-methylindazol-3-yl)sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 155093945
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-1-methylindazole-6-carboxamide
CID 131971049
N-[[4-(3-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 66609056
N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 66610729
N-(3,4-dimethylphenyl)-1-methylindazole-6-carboxamide
CID 110475629

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide (CID 138592982) is N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide is Cn1ncc2ccc(S(=O)(=O)c3ccc(CNC(=O)c4ccc5ccncc5c4)cc3)cc21.
What is the InChIKey of N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The InChIKey is WRCXHNSHZNUFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-29-24-13-23(9-6-20(24)16-28-29)33(31,32)22-7-2-17(3-8-22)14-27-25(30)19-5-4-18-10-11-26-15-21(18)12-19/h2-13,15-16H,14H2,1H3,(H,27,30).
What are the key properties of N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 138592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).