5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide

C19H20ClFN4O2S — CID 130302737

IUPAC5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1cncc(-c2c(C)n(C/C(F)=C/CN)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-12-19(13-7-16(10-24-9-13)28(26,27)23-2)17-8-14(20)3-4-18(17)25(12)11-15(21)5-6-22/h3-5,7-10,23H,6,11,22H2,1-2H3/b15-5-
InChIKeyAIRDSXKULYLFHT-WCSRMQSCSA-N
MW422.91 g/mol
LogP3.39
Rot. Bonds6

About 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide

5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide (PubChem CID 130302737) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide
PubChem CID130302737
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1cncc(-c2c(C)n(C/C(F)=C/CN)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-12-19(13-7-16(10-24-9-13)28(26,27)23-2)17-8-14(20)3-4-18(17)25(12)11-15(21)5-6-22/h3-5,7-10,23H,6,11,22H2,1-2H3/b15-5-
InChIKeyAIRDSXKULYLFHT-WCSRMQSCSA-N
XLogP3.39
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide (CID 130302737) is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1cncc(-c2c(C)n(C/C(F)=C/CN)c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide?
The InChIKey is AIRDSXKULYLFHT-WCSRMQSCSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c1-12-19(13-7-16(10-24-9-13)28(26,27)23-2)17-8-14(20)3-4-18(17)25(12)11-15(21)5-6-22/h3-5,7-10,23H,6,11,22H2,1-2H3/b15-5-.
What are the key properties of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide?
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide has a molecular weight of 422.91 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 130302737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).