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

C31H25ClF2N4O3S — CID 74538981

IUPACN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C31H25ClF2N4O3S/c32-31-29(37-42(39,40)30-8-6-24(33)17-27(30)34)16-23(18-36-31)22-5-7-28-26(15-22)25(9-10-35-28)21-3-1-20(2-4-21)19-38-11-13-41-14-12-38/h1-10,15-18,37H,11-14,19H2
InChIKeyRDJSWXBPCPMSAQ-UHFFFAOYSA-N
MW607.08 g/mol
LogP6.53
Rot. Bonds7

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

N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 74538981) has the molecular formula C31H25ClF2N4O3S and a molecular weight of 607.08 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID74538981
Molecular FormulaC31H25ClF2N4O3S
Molecular Weight607.08 g/mol
Exact Mass606.13
IUPAC NameN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C31H25ClF2N4O3S/c32-31-29(37-42(39,40)30-8-6-24(33)17-27(30)34)16-23(18-36-31)22-5-7-28-26(15-22)25(9-10-35-28)21-3-1-20(2-4-21)19-38-11-13-41-14-12-38/h1-10,15-18,37H,11-14,19H2
InChIKeyRDJSWXBPCPMSAQ-UHFFFAOYSA-N
XLogP6.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 74538981) is N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RDJSWXBPCPMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N4O3S/c32-31-29(37-42(39,40)30-8-6-24(33)17-27(30)34)16-23(18-36-31)22-5-7-28-26(15-22)25(9-10-35-28)21-3-1-20(2-4-21)19-38-11-13-41-14-12-38/h1-10,15-18,37H,11-14,19H2.
What are the key properties of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 607.08 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 74538981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).