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

C21H23ClFN3O4S2 — CID 130340285

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C21H23ClFN3O4S2/c1-25(2)32(29,30)17-6-4-5-14(11-17)20-18-12-16(31(3,27)28)7-8-19(18)26(21(20)22)13-15(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b15-9-
InChIKeyPPSPBSQSGKQUMI-DHDCSXOGSA-N
MW500.02 g/mol
LogP3.43
Rot. Bonds7

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130340285) has the molecular formula C21H23ClFN3O4S2 and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130340285
Molecular FormulaC21H23ClFN3O4S2
Molecular Weight500.02 g/mol
Exact Mass499.08
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C21H23ClFN3O4S2/c1-25(2)32(29,30)17-6-4-5-14(11-17)20-18-12-16(31(3,27)28)7-8-19(18)26(21(20)22)13-15(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b15-9-
InChIKeyPPSPBSQSGKQUMI-DHDCSXOGSA-N
XLogP3.43
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130340285) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)c1.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PPSPBSQSGKQUMI-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S2/c1-25(2)32(29,30)17-6-4-5-14(11-17)20-18-12-16(31(3,27)28)7-8-19(18)26(21(20)22)13-15(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3/b15-9-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-chloro-5-methylsulfonylindol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130340285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).