N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H23FN4O4S — CID 57382830

IUPACN-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1
InChIInChI=1S/C26H23FN4O4S/c1-35-23-9-3-2-8-22(23)29-19-15-31(16-19)26(32)18-11-12-21(20(27)14-18)30-36(33,34)24-10-4-6-17-7-5-13-28-25(17)24/h2-14,19,29-30H,15-16H2,1H3
InChIKeyBTDPNLJQVDHATR-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.12
Rot. Bonds7

About N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57382830) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57382830
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC NameN-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1
InChIInChI=1S/C26H23FN4O4S/c1-35-23-9-3-2-8-22(23)29-19-15-31(16-19)26(32)18-11-12-21(20(27)14-18)30-36(33,34)24-10-4-6-17-7-5-13-28-25(17)24/h2-14,19,29-30H,15-16H2,1H3
InChIKeyBTDPNLJQVDHATR-UHFFFAOYSA-N
XLogP4.12
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57382830) is N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1.
What is the InChIKey of N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BTDPNLJQVDHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-35-23-9-3-2-8-22(23)29-19-15-31(16-19)26(32)18-11-12-21(20(27)14-18)30-36(33,34)24-10-4-6-17-7-5-13-28-25(17)24/h2-14,19,29-30H,15-16H2,1H3.
What are the key properties of N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 506.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).