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

C18H21N3O3S — CID 59744452

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC(C)(C)CO)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O3S/c1-12-10-16-15(8-9-19-17(16)20-12)13-4-6-14(7-5-13)25(23,24)21-18(2,3)11-22/h4-10,21-22H,11H2,1-3H3,(H,19,20)
InChIKeyKFAZCJOZPYMHPH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.59
Rot. Bonds5

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

N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 59744452) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID59744452
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC(C)(C)CO)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O3S/c1-12-10-16-15(8-9-19-17(16)20-12)13-4-6-14(7-5-13)25(23,24)21-18(2,3)11-22/h4-10,21-22H,11H2,1-3H3,(H,19,20)
InChIKeyKFAZCJOZPYMHPH-UHFFFAOYSA-N
XLogP2.59
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162644804
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
CID 23648887
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 59744452) is N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is Cc1cc2c(-c3ccc(S(=O)(=O)NC(C)(C)CO)cc3)ccnc2[nH]1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is KFAZCJOZPYMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-10-16-15(8-9-19-17(16)20-12)13-4-6-14(7-5-13)25(23,24)21-18(2,3)11-22/h4-10,21-22H,11H2,1-3H3,(H,19,20).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-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, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).