N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C18H21N3O3S — CID 59187117

IUPACN-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-14(11-22)21-25(23,24)15-6-4-13(5-7-15)16-8-9-19-18-17(16)10-12(2)20-18/h4-10,14,21-22H,3,11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyHFDRNYJLAHGONF-CQSZACIVSA-N
MW359.45 g/mol
LogP2.59
Rot. Bonds6

About N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 59187117) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID59187117
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-14(11-22)21-25(23,24)15-6-4-13(5-7-15)16-8-9-19-18-17(16)10-12(2)20-18/h4-10,14,21-22H,3,11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyHFDRNYJLAHGONF-CQSZACIVSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 59187117) is N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1.
What is the InChIKey of N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is HFDRNYJLAHGONF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-14(11-22)21-25(23,24)15-6-4-13(5-7-15)16-8-9-19-18-17(16)10-12(2)20-18/h4-10,14,21-22H,3,11H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxybutan-2-yl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59187117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).