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

C20H22ClFN4O2S — CID 130302604

IUPAC5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2c(Cl)cccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22ClFN4O2S/c1-13-19(14-9-16(11-24-10-14)29(27,28)25(2)3)20-17(21)5-4-6-18(20)26(13)12-15(22)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyBGUIUILVCOCCOJ-CHHVJCJISA-N
MW436.94 g/mol
LogP3.73
Rot. Bonds6

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

5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 130302604) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID130302604
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2c(Cl)cccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22ClFN4O2S/c1-13-19(14-9-16(11-24-10-14)29(27,28)25(2)3)20-17(21)5-4-6-18(20)26(13)12-15(22)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyBGUIUILVCOCCOJ-CHHVJCJISA-N
XLogP3.73
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.73
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]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (CID 130302604) is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is Cc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2c(Cl)cccc2n1C/C(F)=C/CN.
What is the InChIKey of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is BGUIUILVCOCCOJ-CHHVJCJISA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-13-19(14-9-16(11-24-10-14)29(27,28)25(2)3)20-17(21)5-4-6-18(20)26(13)12-15(22)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-.
What are the key properties of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 436.94 g/mol, XLogP of 3.73, 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]-4-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 130302604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).