N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

C39H40ClN5O4S — CID 70681583

IUPACN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H40ClN5O4S/c1-3-5-21-44(22-6-4-2)39-41-20-18-36(42-39)32-17-15-29(24-34(32)38(47)45-23-19-27-10-7-8-11-30(27)26-45)37(46)43-50(48,49)31-16-14-28-12-9-13-35(40)33(28)25-31/h7-18,20,24-25H,3-6,19,21-23,26H2,1-2H3,(H,43,46)
InChIKeyDPLYNHHHBSLGPI-UHFFFAOYSA-N
MW710.30 g/mol
LogP7.67
Rot. Bonds12

About N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (PubChem CID 70681583) has the molecular formula C39H40ClN5O4S and a molecular weight of 710.30 g/mol. Its IUPAC name is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.

Molecular Properties

Compound NameN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
PubChem CID70681583
Molecular FormulaC39H40ClN5O4S
Molecular Weight710.30 g/mol
Exact Mass709.25
IUPAC NameN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C39H40ClN5O4S/c1-3-5-21-44(22-6-4-2)39-41-20-18-36(42-39)32-17-15-29(24-34(32)38(47)45-23-19-27-10-7-8-11-30(27)26-45)37(46)43-50(48,49)31-16-14-28-12-9-13-35(40)33(28)25-31/h7-18,20,24-25H,3-6,19,21-23,26H2,1-2H3,(H,43,46)
InChIKeyDPLYNHHHBSLGPI-UHFFFAOYSA-N
XLogP7.67
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.30
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The IUPAC name of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (CID 70681583) is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.
What is the SMILES notation for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The canonical SMILES for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The InChIKey is DPLYNHHHBSLGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O4S/c1-3-5-21-44(22-6-4-2)39-41-20-18-36(42-39)32-17-15-29(24-34(32)38(47)45-23-19-27-10-7-8-11-30(27)26-45)37(46)43-50(48,49)31-16-14-28-12-9-13-35(40)33(28)25-31/h7-18,20,24-25H,3-6,19,21-23,26H2,1-2H3,(H,43,46).
What are the key properties of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide has a molecular weight of 710.30 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is sourced from PubChem (CID 70681583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).