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

C28H26ClFN4O4S — CID 67504818

IUPACN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H26ClFN4O4S/c1-38-25-17-22(32-39(36,37)26-6-2-4-19-5-3-11-31-27(19)26)9-10-23(25)28(35)34-14-12-33(13-15-34)18-20-7-8-21(29)16-24(20)30/h2-11,16-17,32H,12-15,18H2,1H3
InChIKeyXZCCBJARVAECFA-UHFFFAOYSA-N
MW569.06 g/mol
LogP4.79
Rot. Bonds7

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

N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 67504818) has the molecular formula C28H26ClFN4O4S and a molecular weight of 569.06 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID67504818
Molecular FormulaC28H26ClFN4O4S
Molecular Weight569.06 g/mol
Exact Mass568.13
IUPAC NameN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H26ClFN4O4S/c1-38-25-17-22(32-39(36,37)26-6-2-4-19-5-3-11-31-27(19)26)9-10-23(25)28(35)34-14-12-33(13-15-34)18-20-7-8-21(29)16-24(20)30/h2-11,16-17,32H,12-15,18H2,1H3
InChIKeyXZCCBJARVAECFA-UHFFFAOYSA-N
XLogP4.79
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 67504818) is N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is XZCCBJARVAECFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4S/c1-38-25-17-22(32-39(36,37)26-6-2-4-19-5-3-11-31-27(19)26)9-10-23(25)28(35)34-14-12-33(13-15-34)18-20-7-8-21(29)16-24(20)30/h2-11,16-17,32H,12-15,18H2,1H3.
What are the key properties of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 569.06 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67504818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).