N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C18H21N3O3S — CID 59744560

IUPACN-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O3S/c1-12(2)17-11-16-15(7-8-19-18(16)21-17)13-3-5-14(6-4-13)25(23,24)20-9-10-22/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,19,21)
InChIKeyHWADPPKZZYESMF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.62
Rot. Bonds6

About N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 59744560) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID59744560
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O3S/c1-12(2)17-11-16-15(7-8-19-18(16)21-17)13-3-5-14(6-4-13)25(23,24)20-9-10-22/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,19,21)
InChIKeyHWADPPKZZYESMF-UHFFFAOYSA-N
XLogP2.62
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 59744560) is N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CC(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is HWADPPKZZYESMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(2)17-11-16-15(7-8-19-18(16)21-17)13-3-5-14(6-4-13)25(23,24)20-9-10-22/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).