N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

C30H27FN4O3S — CID 74538982

IUPACN-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN(C)C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O3S/c1-35(2)19-20-4-6-21(7-5-20)26-14-15-32-28-13-8-22(16-27(26)28)23-17-29(30(38-3)33-18-23)34-39(36,37)25-11-9-24(31)10-12-25/h4-18,34H,19H2,1-3H3
InChIKeyPTXWHNRMMGASJT-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.97
Rot. Bonds8

About N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 74538982) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID74538982
Molecular FormulaC30H27FN4O3S
Molecular Weight542.64 g/mol
Exact Mass542.18
IUPAC NameN-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN(C)C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O3S/c1-35(2)19-20-4-6-21(7-5-20)26-14-15-32-28-13-8-22(16-27(26)28)23-17-29(30(38-3)33-18-23)34-39(36,37)25-11-9-24(31)10-12-25/h4-18,34H,19H2,1-3H3
InChIKeyPTXWHNRMMGASJT-UHFFFAOYSA-N
XLogP5.97
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 74538982) is N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(CN(C)C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is PTXWHNRMMGASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c1-35(2)19-20-4-6-21(7-5-20)26-14-15-32-28-13-8-22(16-27(26)28)23-17-29(30(38-3)33-18-23)34-39(36,37)25-11-9-24(31)10-12-25/h4-18,34H,19H2,1-3H3.
What are the key properties of N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 542.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 74538982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).