4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

C35H33F2N5O3S — CID 150809251

IUPAC4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESCC(c1c(F)cccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1
InChIInChI=1S/C35H33F2N5O3S/c1-22-21-41(23(2)33-30(36)9-4-10-31(33)37)18-19-42(22)35(43)25-11-14-27(15-12-25)40-46(44,45)32-16-13-26(38)20-29(32)28-8-3-6-24-7-5-17-39-34(24)28/h3-17,20,22-23,40H,18-19,21,38H2,1-2H3/t22-,23?/m1/s1
InChIKeyKHNVQAGGFCXKIV-WTQRLHSKSA-N
MW641.74 g/mol
LogP6.47
Rot. Bonds7

About 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 150809251) has the molecular formula C35H33F2N5O3S and a molecular weight of 641.74 g/mol. Its IUPAC name is 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID150809251
Molecular FormulaC35H33F2N5O3S
Molecular Weight641.74 g/mol
Exact Mass641.23
IUPAC Name4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESCC(c1c(F)cccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1
InChIInChI=1S/C35H33F2N5O3S/c1-22-21-41(23(2)33-30(36)9-4-10-31(33)37)18-19-42(22)35(43)25-11-14-27(15-12-25)40-46(44,45)32-16-13-26(38)20-29(32)28-8-3-6-24-7-5-17-39-34(24)28/h3-17,20,22-23,40H,18-19,21,38H2,1-2H3/t22-,23?/m1/s1
InChIKeyKHNVQAGGFCXKIV-WTQRLHSKSA-N
XLogP6.47
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 150809251) is 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is CC(c1c(F)cccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1.
What is the InChIKey of 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is KHNVQAGGFCXKIV-WTQRLHSKSA-N. The full InChI is InChI=1S/C35H33F2N5O3S/c1-22-21-41(23(2)33-30(36)9-4-10-31(33)37)18-19-42(22)35(43)25-11-14-27(15-12-25)40-46(44,45)32-16-13-26(38)20-29(32)28-8-3-6-24-7-5-17-39-34(24)28/h3-17,20,22-23,40H,18-19,21,38H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 641.74 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(2R)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 150809251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).