N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline

C25H19ClN4O2S — CID 141161136

IUPACN-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(CNc3ccc(Cl)cc3)n2)c2cccnc21
InChIInChI=1S/C25H19ClN4O2S/c26-18-11-13-19(14-12-18)28-16-20-6-4-10-24(29-20)23-17-30(25-22(23)9-5-15-27-25)33(31,32)21-7-2-1-3-8-21/h1-15,17,28H,16H2
InChIKeyYTCCLVFSSFCXCW-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.60
Rot. Bonds6

About N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline

N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline (PubChem CID 141161136) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
PubChem CID141161136
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC NameN-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(CNc3ccc(Cl)cc3)n2)c2cccnc21
InChIInChI=1S/C25H19ClN4O2S/c26-18-11-13-19(14-12-18)28-16-20-6-4-10-24(29-20)23-17-30(25-22(23)9-5-15-27-25)33(31,32)21-7-2-1-3-8-21/h1-15,17,28H,16H2
InChIKeyYTCCLVFSSFCXCW-UHFFFAOYSA-N
XLogP5.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
CID 57337843
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
CID 141203599
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
6-[(4-chloroanilino)methyl]pyridine-2-carboxylic acid
CID 106904394
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
[1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87197139
4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 67330242

Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline?
The IUPAC name of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline (CID 141161136) is N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline is O=S(=O)(c1ccccc1)n1cc(-c2cccc(CNc3ccc(Cl)cc3)n2)c2cccnc21.
What is the InChIKey of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline?
The InChIKey is YTCCLVFSSFCXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c26-18-11-13-19(14-12-18)28-16-20-6-4-10-24(29-20)23-17-30(25-22(23)9-5-15-27-25)33(31,32)21-7-2-1-3-8-21/h1-15,17,28H,16H2.
What are the key properties of N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline?
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline has a molecular weight of 474.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline is sourced from PubChem (CID 141161136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).