4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide

C38H40N2O6S2 — CID 10312566

IUPAC4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C38H40N2O6S2/c1-25(40(32-17-19-33(20-18-32)47(6,43)44)36(41)26-13-15-30(16-14-26)37(2,3)42)27-10-8-11-28(22-27)34-24-31(38(4,5)48(7,45)46)23-29-12-9-21-39-35(29)34/h8-25,42H,1-7H3
InChIKeyDAHVRHNHMXYVKR-UHFFFAOYSA-N
MW684.88 g/mol
LogP7.22
Rot. Bonds9

About 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide

4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide (PubChem CID 10312566) has the molecular formula C38H40N2O6S2 and a molecular weight of 684.88 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
PubChem CID10312566
Molecular FormulaC38H40N2O6S2
Molecular Weight684.88 g/mol
Exact Mass684.23
IUPAC Name4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C38H40N2O6S2/c1-25(40(32-17-19-33(20-18-32)47(6,43)44)36(41)26-13-15-30(16-14-26)37(2,3)42)27-10-8-11-28(22-27)34-24-31(38(4,5)48(7,45)46)23-29-12-9-21-39-35(29)34/h8-25,42H,1-7H3
InChIKeyDAHVRHNHMXYVKR-UHFFFAOYSA-N
XLogP7.22
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide (CID 10312566) is 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide is CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
The InChIKey is DAHVRHNHMXYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6S2/c1-25(40(32-17-19-33(20-18-32)47(6,43)44)36(41)26-13-15-30(16-14-26)37(2,3)42)27-10-8-11-28(22-27)34-24-31(38(4,5)48(7,45)46)23-29-12-9-21-39-35(29)34/h8-25,42H,1-7H3.
What are the key properties of 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide?
4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide has a molecular weight of 684.88 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 10312566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).