5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide

C19H20ClFN4O2S — CID 130302693

IUPAC5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cncc(-c2cn(C/C(F)=C/CN)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)16-7-13(9-23-10-16)18-12-25(11-15(21)5-6-22)19-4-3-14(20)8-17(18)19/h3-5,7-10,12H,6,11,22H2,1-2H3/b15-5-
InChIKeyIPTVKPDQJDWFRX-WCSRMQSCSA-N
MW422.91 g/mol
LogP3.42
Rot. Bonds6

About 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide

5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 130302693) 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-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID130302693
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1cncc(-c2cn(C/C(F)=C/CN)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)16-7-13(9-23-10-16)18-12-25(11-15(21)5-6-22)19-4-3-14(20)8-17(18)19/h3-5,7-10,12H,6,11,22H2,1-2H3/b15-5-
InChIKeyIPTVKPDQJDWFRX-WCSRMQSCSA-N
XLogP3.42
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (CID 130302693) is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1cncc(-c2cn(C/C(F)=C/CN)c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is IPTVKPDQJDWFRX-WCSRMQSCSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)16-7-13(9-23-10-16)18-12-25(11-15(21)5-6-22)19-4-3-14(20)8-17(18)19/h3-5,7-10,12H,6,11,22H2,1-2H3/b15-5-.
What are the key properties of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 422.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 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-chloroindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 130302693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).