N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide

C26H25F2IN4O7S3 — CID 68640540

IUPACN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C26H25F2IN4O7S3/c1-2-11-41(35,36)12-6-13-42(37,38)32-21-10-9-20(27)23(24(21)28)26(34)31-18-14-17-15-22(29)33(25(17)30-16-18)43(39,40)19-7-4-3-5-8-19/h3-5,7-10,14-16,32H,2,6,11-13H2,1H3,(H,31,34)
InChIKeyVPCCOKBVPKNBBJ-UHFFFAOYSA-N
MW766.61 g/mol
LogP4.36
Rot. Bonds12

About N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide

N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide (PubChem CID 68640540) has the molecular formula C26H25F2IN4O7S3 and a molecular weight of 766.61 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
PubChem CID68640540
Molecular FormulaC26H25F2IN4O7S3
Molecular Weight766.61 g/mol
Exact Mass765.99
IUPAC NameN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C26H25F2IN4O7S3/c1-2-11-41(35,36)12-6-13-42(37,38)32-21-10-9-20(27)23(24(21)28)26(34)31-18-14-17-15-22(29)33(25(17)30-16-18)43(39,40)19-7-4-3-5-8-19/h3-5,7-10,14-16,32H,2,6,11-13H2,1H3,(H,31,34)
InChIKeyVPCCOKBVPKNBBJ-UHFFFAOYSA-N
XLogP4.36
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide (CID 68640540) is N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide is CCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1F.
What is the InChIKey of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide?
The InChIKey is VPCCOKBVPKNBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2IN4O7S3/c1-2-11-41(35,36)12-6-13-42(37,38)32-21-10-9-20(27)23(24(21)28)26(34)31-18-14-17-15-22(29)33(25(17)30-16-18)43(39,40)19-7-4-3-5-8-19/h3-5,7-10,14-16,32H,2,6,11-13H2,1H3,(H,31,34).
What are the key properties of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide?
N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide has a molecular weight of 766.61 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide is sourced from PubChem (CID 68640540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).