4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C21H25ClFN3O2S — CID 130302637

IUPAC4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C21H24FN3O2S.ClH/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23;/h4-12H,13-14,23H2,1-3H3;1H/b17-12-;
InChIKeyUBZWFFNFNFKOPA-HBPAQXCTSA-N
MW437.97 g/mol
LogP4.10
Rot. Bonds6

About 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 130302637) has the molecular formula C21H25ClFN3O2S and a molecular weight of 437.97 g/mol. Its IUPAC name is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID130302637
Molecular FormulaC21H25ClFN3O2S
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C21H24FN3O2S.ClH/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23;/h4-12H,13-14,23H2,1-3H3;1H/b17-12-;
InChIKeyUBZWFFNFNFKOPA-HBPAQXCTSA-N
XLogP4.10
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 130302637) is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is UBZWFFNFNFKOPA-HBPAQXCTSA-N. The full InChI is InChI=1S/C21H24FN3O2S.ClH/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23;/h4-12H,13-14,23H2,1-3H3;1H/b17-12-;.
What are the key properties of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 130302637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).