3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

C22H28FN5O2S — CID 130302578

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2nc(N(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C22H28FN5O2S/c1-15-21(16-7-6-8-18(13-16)31(29,30)27(4)5)22-19(9-10-20(25-22)26(2)3)28(15)14-17(23)11-12-24/h6-11,13H,12,14,24H2,1-5H3/b17-11-
InChIKeyRFHRANNTRQLTOA-BOPFTXTBSA-N
MW445.56 g/mol
LogP3.14
Rot. Bonds7

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302578) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302578
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2nc(N(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C22H28FN5O2S/c1-15-21(16-7-6-8-18(13-16)31(29,30)27(4)5)22-19(9-10-20(25-22)26(2)3)28(15)14-17(23)11-12-24/h6-11,13H,12,14,24H2,1-5H3/b17-11-
InChIKeyRFHRANNTRQLTOA-BOPFTXTBSA-N
XLogP3.14
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.14
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]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302578) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2nc(N(C)C)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RFHRANNTRQLTOA-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-15-21(16-7-6-8-18(13-16)31(29,30)27(4)5)22-19(9-10-20(25-22)26(2)3)28(15)14-17(23)11-12-24/h6-11,13H,12,14,24H2,1-5H3/b17-11-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 3.14, 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]-5-(dimethylamino)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).