N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H28ClFN4O3S — CID 57411400

IUPACN-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1
InChIInChI=1S/C29H28ClFN4O3S/c1-19-18-34(20(2)23-10-13-25(30)26(31)17-23)15-16-35(19)29(36)22-8-11-24(12-9-22)33-39(37,38)27-7-3-5-21-6-4-14-32-28(21)27/h3-14,17,19-20,33H,15-16,18H2,1-2H3/t19-,20?/m0/s1
InChIKeyUZDTXMMRFFYWRB-XJDOXCRVSA-N
MW567.09 g/mol
LogP5.74
Rot. Bonds6

About N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57411400) has the molecular formula C29H28ClFN4O3S and a molecular weight of 567.09 g/mol. Its IUPAC name is N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57411400
Molecular FormulaC29H28ClFN4O3S
Molecular Weight567.09 g/mol
Exact Mass566.16
IUPAC NameN-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1
InChIInChI=1S/C29H28ClFN4O3S/c1-19-18-34(20(2)23-10-13-25(30)26(31)17-23)15-16-35(19)29(36)22-8-11-24(12-9-22)33-39(37,38)27-7-3-5-21-6-4-14-32-28(21)27/h3-14,17,19-20,33H,15-16,18H2,1-2H3/t19-,20?/m0/s1
InChIKeyUZDTXMMRFFYWRB-XJDOXCRVSA-N
XLogP5.74
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57411400) is N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.
What is the InChIKey of N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is UZDTXMMRFFYWRB-XJDOXCRVSA-N. The full InChI is InChI=1S/C29H28ClFN4O3S/c1-19-18-34(20(2)23-10-13-25(30)26(31)17-23)15-16-35(19)29(36)22-8-11-24(12-9-22)33-39(37,38)27-7-3-5-21-6-4-14-32-28(21)27/h3-14,17,19-20,33H,15-16,18H2,1-2H3/t19-,20?/m0/s1.
What are the key properties of N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 567.09 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57411400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).