2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C35H33F2N5O4S — CID 134148055

IUPAC2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1N1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C35H33F2N5O4S/c36-28-6-8-34(31(37)21-28)47(43,44)40-33-20-27(22-39-35(33)42-13-17-46-18-14-42)26-5-7-32-30(19-26)29(9-10-38-32)25-3-1-24(2-4-25)23-41-11-15-45-16-12-41/h1-10,19-22,40H,11-18,23H2
InChIKeyCCHGPWMVOSKZLP-UHFFFAOYSA-N
MW657.74 g/mol
LogP5.71
Rot. Bonds8

About 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 134148055) has the molecular formula C35H33F2N5O4S and a molecular weight of 657.74 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID134148055
Molecular FormulaC35H33F2N5O4S
Molecular Weight657.74 g/mol
Exact Mass657.22
IUPAC Name2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1N1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C35H33F2N5O4S/c36-28-6-8-34(31(37)21-28)47(43,44)40-33-20-27(22-39-35(33)42-13-17-46-18-14-42)26-5-7-32-30(19-26)29(9-10-38-32)25-3-1-24(2-4-25)23-41-11-15-45-16-12-41/h1-10,19-22,40H,11-18,23H2
InChIKeyCCHGPWMVOSKZLP-UHFFFAOYSA-N
XLogP5.71
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 134148055) is 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1N1CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is CCHGPWMVOSKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O4S/c36-28-6-8-34(31(37)21-28)47(43,44)40-33-20-27(22-39-35(33)42-13-17-46-18-14-42)26-5-7-32-30(19-26)29(9-10-38-32)25-3-1-24(2-4-25)23-41-11-15-45-16-12-41/h1-10,19-22,40H,11-18,23H2.
What are the key properties of 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 657.74 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-morpholin-4-yl-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 134148055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).