N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

C22H21N3O4S2 — CID 91264428

IUPACN-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ccnc3c2cc(C)n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-3-30(26,27)24-18-11-9-17(10-12-18)20-13-14-23-22-21(20)15-16(2)25(22)31(28,29)19-7-5-4-6-8-19/h4-15,24H,3H2,1-2H3
InChIKeyLCMSEKROBJOUEV-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds6

About N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 91264428) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
PubChem CID91264428
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ccnc3c2cc(C)n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S2/c1-3-30(26,27)24-18-11-9-17(10-12-18)20-13-14-23-22-21(20)15-16(2)25(22)31(28,29)19-7-5-4-6-8-19/h4-15,24H,3H2,1-2H3
InChIKeyLCMSEKROBJOUEV-UHFFFAOYSA-N
XLogP4.01
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (CID 91264428) is N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2ccnc3c2cc(C)n3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is LCMSEKROBJOUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-3-30(26,27)24-18-11-9-17(10-12-18)20-13-14-23-22-21(20)15-16(2)25(22)31(28,29)19-7-5-4-6-8-19/h4-15,24H,3H2,1-2H3.
What are the key properties of N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).