6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide

C19H18ClFN4O3S — CID 11487414

IUPAC6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1
InChIInChI=1S/C19H18ClFN4O3S/c1-19(2,3)29(27,28)12-5-13-16(25-11-4-10(21)7-23-8-11)14(18(22)26)9-24-17(13)15(20)6-12/h4-9H,1-3H3,(H2,22,26)(H,24,25)
InChIKeySYZUBAPBBGKEHB-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.84
Rot. Bonds4

About 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide

6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide (PubChem CID 11487414) has the molecular formula C19H18ClFN4O3S and a molecular weight of 436.90 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide
PubChem CID11487414
Molecular FormulaC19H18ClFN4O3S
Molecular Weight436.90 g/mol
Exact Mass436.08
IUPAC Name6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1
InChIInChI=1S/C19H18ClFN4O3S/c1-19(2,3)29(27,28)12-5-13-16(25-11-4-10(21)7-23-8-11)14(18(22)26)9-24-17(13)15(20)6-12/h4-9H,1-3H3,(H2,22,26)(H,24,25)
InChIKeySYZUBAPBBGKEHB-UHFFFAOYSA-N
XLogP3.84
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide?
The IUPAC name of 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide (CID 11487414) is 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide.
What is the SMILES notation for 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide?
The canonical SMILES for 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide is CC(C)(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1.
What is the InChIKey of 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide?
The InChIKey is SYZUBAPBBGKEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S/c1-19(2,3)29(27,28)12-5-13-16(25-11-4-10(21)7-23-8-11)14(18(22)26)9-24-17(13)15(20)6-12/h4-9H,1-3H3,(H2,22,26)(H,24,25).
What are the key properties of 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide?
6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-8-chloro-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carboxamide is sourced from PubChem (CID 11487414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).