3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C21H25ClFN3O3S — CID 130302575

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C21H24FN3O3S.ClH/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23;/h4-9,11-12,26H,10,13,23H2,1-3H3;1H/b16-9-;
InChIKeyDBHLEHOCDCHSQX-LFMIJCLESA-N
MW453.97 g/mol
LogP3.81
Rot. Bonds6

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 130302575) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID130302575
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C21H24FN3O3S.ClH/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23;/h4-9,11-12,26H,10,13,23H2,1-3H3;1H/b16-9-;
InChIKeyDBHLEHOCDCHSQX-LFMIJCLESA-N
XLogP3.81
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 130302575) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(O)ccc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is DBHLEHOCDCHSQX-LFMIJCLESA-N. The full InChI is InChI=1S/C21H24FN3O3S.ClH/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23;/h4-9,11-12,26H,10,13,23H2,1-3H3;1H/b16-9-;.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 130302575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).