4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide

C27H28ClF2N5O3S — CID 58215244

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncc(F)cc3F)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H28ClF2N5O3S/c1-18(35-10-2-3-19-15-20(28)4-9-25(19)35)27(36)34-13-11-33(12-14-34)22-5-7-23(8-6-22)39(37,38)32-26-24(30)16-21(29)17-31-26/h4-9,15-18H,2-3,10-14H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyVEWSVUCLJAFYMQ-SFHVURJKSA-N
MW576.07 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 58215244) has the molecular formula C27H28ClF2N5O3S and a molecular weight of 576.07 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide
PubChem CID58215244
Molecular FormulaC27H28ClF2N5O3S
Molecular Weight576.07 g/mol
Exact Mass575.16
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncc(F)cc3F)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H28ClF2N5O3S/c1-18(35-10-2-3-19-15-20(28)4-9-25(19)35)27(36)34-13-11-33(12-14-34)22-5-7-23(8-6-22)39(37,38)32-26-24(30)16-21(29)17-31-26/h4-9,15-18H,2-3,10-14H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyVEWSVUCLJAFYMQ-SFHVURJKSA-N
XLogP4.30
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.07
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide (CID 58215244) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncc(F)cc3F)cc2)CC1)N1CCCc2cc(Cl)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is VEWSVUCLJAFYMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3S/c1-18(35-10-2-3-19-15-20(28)4-9-25(19)35)27(36)34-13-11-33(12-14-34)22-5-7-23(8-6-22)39(37,38)32-26-24(30)16-21(29)17-31-26/h4-9,15-18H,2-3,10-14H2,1H3,(H,31,32)/t18-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 576.07 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(3,5-difluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 58215244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).