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

C21H23ClFN3O2S — CID 130302766

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C21H23ClFN3O2S/c1-14-21(15-5-4-6-18(11-15)29(27,28)25(2)3)19-12-16(22)7-8-20(19)26(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b17-9-
InChIKeyGDLVXWLFNXIEER-MFOYZWKCSA-N
MW435.95 g/mol
LogP4.33
Rot. Bonds6

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302766) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302766
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C21H23ClFN3O2S/c1-14-21(15-5-4-6-18(11-15)29(27,28)25(2)3)19-12-16(22)7-8-20(19)26(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b17-9-
InChIKeyGDLVXWLFNXIEER-MFOYZWKCSA-N
XLogP4.33
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302766) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GDLVXWLFNXIEER-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-14-21(15-5-4-6-18(11-15)29(27,28)25(2)3)19-12-16(22)7-8-20(19)26(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b17-9-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 435.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).