N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C27H24FN5O5S — CID 59635013

IUPACN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ncccc2F)CC1
InChIInChI=1S/C27H24FN5O5S/c1-38-22-17-19(31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23)9-10-20(22)26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25/h2-12,17,31H,13-16H2,1H3
InChIKeyNJPCMDCIGQOCEC-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.18
Rot. Bonds6

About N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59635013) has the molecular formula C27H24FN5O5S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59635013
Molecular FormulaC27H24FN5O5S
Molecular Weight549.58 g/mol
Exact Mass549.15
IUPAC NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ncccc2F)CC1
InChIInChI=1S/C27H24FN5O5S/c1-38-22-17-19(31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23)9-10-20(22)26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25/h2-12,17,31H,13-16H2,1H3
InChIKeyNJPCMDCIGQOCEC-UHFFFAOYSA-N
XLogP3.18
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59635013) is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ncccc2F)CC1.
What is the InChIKey of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is NJPCMDCIGQOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-38-22-17-19(31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23)9-10-20(22)26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25/h2-12,17,31H,13-16H2,1H3.
What are the key properties of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).