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

C40H42ClN5O5S — CID 70683707

IUPACN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H42ClN5O5S/c1-3-5-20-45(21-6-4-2)40-42-19-18-37(43-40)33-17-15-29(23-35(33)39(49)46-25-30-11-8-7-10-28(30)22-31(46)26-47)38(48)44-52(50,51)32-16-14-27-12-9-13-36(41)34(27)24-32/h7-19,23-24,31,47H,3-6,20-22,25-26H2,1-2H3,(H,44,48)/t31-/m0/s1
InChIKeySBEMICJJKMLSHR-HKBQPEDESA-N
MW740.33 g/mol
LogP7.03
Rot. Bonds13

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

N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (PubChem CID 70683707) has the molecular formula C40H42ClN5O5S and a molecular weight of 740.33 g/mol. Its IUPAC name is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide.

Molecular Properties

Compound NameN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
PubChem CID70683707
Molecular FormulaC40H42ClN5O5S
Molecular Weight740.33 g/mol
Exact Mass739.26
IUPAC NameN-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide
SMILESCCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H42ClN5O5S/c1-3-5-20-45(21-6-4-2)40-42-19-18-37(43-40)33-17-15-29(23-35(33)39(49)46-25-30-11-8-7-10-28(30)22-31(46)26-47)38(48)44-52(50,51)32-16-14-27-12-9-13-36(41)34(27)24-32/h7-19,23-24,31,47H,3-6,20-22,25-26H2,1-2H3,(H,44,48)/t31-/m0/s1
InChIKeySBEMICJJKMLSHR-HKBQPEDESA-N
XLogP7.03
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.33
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide (CID 70683707) is N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
The InChIKey is SBEMICJJKMLSHR-HKBQPEDESA-N. The full InChI is InChI=1S/C40H42ClN5O5S/c1-3-5-20-45(21-6-4-2)40-42-19-18-37(43-40)33-17-15-29(23-35(33)39(49)46-25-30-11-8-7-10-28(30)22-31(46)26-47)38(48)44-52(50,51)32-16-14-27-12-9-13-36(41)34(27)24-32/h7-19,23-24,31,47H,3-6,20-22,25-26H2,1-2H3,(H,44,48)/t31-/m0/s1.
What are the key properties of N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide?
N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)pyrimidin-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide has a molecular weight of 740.33 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzamide is sourced from PubChem (CID 70683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).