N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27FN4O4S — CID 59635247

IUPACN-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F
InChIInChI=1S/C28H27FN4O4S/c1-37-25-12-7-20(18-24(25)29)19-32-14-16-33(17-15-32)28(34)22-8-10-23(11-9-22)31-38(35,36)26-6-2-4-21-5-3-13-30-27(21)26/h2-13,18,31H,14-17,19H2,1H3
InChIKeyOZAGMAXXWDCQNI-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635247) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635247
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC NameN-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F
InChIInChI=1S/C28H27FN4O4S/c1-37-25-12-7-20(18-24(25)29)19-32-14-16-33(17-15-32)28(34)22-8-10-23(11-9-22)31-38(35,36)26-6-2-4-21-5-3-13-30-27(21)26/h2-13,18,31H,14-17,19H2,1H3
InChIKeyOZAGMAXXWDCQNI-UHFFFAOYSA-N
XLogP4.14
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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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
N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 78210266
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-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 126599627

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635247) is N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F.
What is the InChIKey of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is OZAGMAXXWDCQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-25-12-7-20(18-24(25)29)19-32-14-16-33(17-15-32)28(34)22-8-10-23(11-9-22)31-38(35,36)26-6-2-4-21-5-3-13-30-27(21)26/h2-13,18,31H,14-17,19H2,1H3.
What are the key properties of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 534.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).