N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide

C23H18N2O3S — CID 66609743

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C23H18N2O3S/c26-23(19-9-8-18-12-13-24-16-20(18)14-19)25-15-17-6-10-22(11-7-17)29(27,28)21-4-2-1-3-5-21/h1-14,16H,15H2,(H,25,26)
InChIKeyIFJCXAWCHSIXSP-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.00
Rot. Bonds5

About N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide (PubChem CID 66609743) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide
PubChem CID66609743
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C23H18N2O3S/c26-23(19-9-8-18-12-13-24-16-20(18)14-19)25-15-17-6-10-22(11-7-17)29(27,28)21-4-2-1-3-5-21/h1-14,16H,15H2,(H,25,26)
InChIKeyIFJCXAWCHSIXSP-UHFFFAOYSA-N
XLogP4.00
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119563
(Z)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119564
(E)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)acrylamide
CID 10210579
N-(4-(methylsulfonyl)phenyl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865627
(E)-N-isopropyl-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 22083784
3,4-Diphenyl-N-[4-(3-pyridinyl)butyl]benzamide
CID 14570090
cFMS Receptor Inhibitor III
CID 25021199
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
4-methyl-3-(naphthalen-2-ylsulfonylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 149019947
6-Phenylsulfanyl-2-(2-pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 2826536
4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 2230025
3-(3,4-Dimethylbenzoyl)-4-(4-ethylbenzenesulfonyl)quinoline
CID 16010983

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide (CID 66609743) is N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ccncc2c1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide?
The InChIKey is IFJCXAWCHSIXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-23(19-9-8-18-12-13-24-16-20(18)14-19)25-15-17-6-10-22(11-7-17)29(27,28)21-4-2-1-3-5-21/h1-14,16H,15H2,(H,25,26).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 66609743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).