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

C27H24FN5O5S — CID 59634781

IUPACN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O5S/c1-38-22-17-19(26(34)32-13-15-33(16-14-32)27(35)25-20(28)7-4-12-30-25)9-10-21(22)31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23/h2-12,17,31H,13-16H2,1H3
InChIKeyYXDVCISXSHTONU-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.18
Rot. Bonds6

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

N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59634781) 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]-2-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59634781
Molecular FormulaC27H24FN5O5S
Molecular Weight549.58 g/mol
Exact Mass549.15
IUPAC NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O5S/c1-38-22-17-19(26(34)32-13-15-33(16-14-32)27(35)25-20(28)7-4-12-30-25)9-10-21(22)31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23/h2-12,17,31H,13-16H2,1H3
InChIKeyYXDVCISXSHTONU-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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Related Compounds

10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042022
N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
13-Methoxy-16,16-dioxo-16lambda6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
CID 71041623
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042023
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,18,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17,19,21(31),22(30),23,25,27-tetradecaen-14-one
CID 71042057
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71472133
20-Fluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71472134
31-Fluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71472135
17-Methoxy-14,14-dioxo-14lambda6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one
CID 78426693
N-(2-methoxy-5-methylphenyl)-4-[(quinolin-8-ylsulfonyl)amino]benzamide
CID 5045494
[4-(4-Methoxyphenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5309633

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (CID 59634781) is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is YXDVCISXSHTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-38-22-17-19(26(34)32-13-15-33(16-14-32)27(35)25-20(28)7-4-12-30-25)9-10-21(22)31-39(36,37)23-8-2-5-18-6-3-11-29-24(18)23/h2-12,17,31H,13-16H2,1H3.
What are the key properties of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-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]-2-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).