[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone

C19H20N4O3S — CID 24749372

IUPAC[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H20N4O3S/c1-14-13-22(19(24)15-6-3-2-4-7-15)10-11-23(14)27(25,26)17-12-21-18-16(17)8-5-9-20-18/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyICLFAMDXSMSQGX-AWEZNQCLSA-N
MW384.46 g/mol
LogP2.10
Rot. Bonds3

About [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone

[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 24749372) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
PubChem CID24749372
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H20N4O3S/c1-14-13-22(19(24)15-6-3-2-4-7-15)10-11-23(14)27(25,26)17-12-21-18-16(17)8-5-9-20-18/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyICLFAMDXSMSQGX-AWEZNQCLSA-N
XLogP2.10
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155553628
N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559093
N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162652028
N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162669150
N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162670242
N-[3-cyano-5-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162671071
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2R)-
CID 5495793
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495796
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2S)-
CID 5495798
N-(2-amino-1-phenylethyl)-4-(pyridin-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803300
N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803787
N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803956

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone (CID 24749372) is [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone is C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is ICLFAMDXSMSQGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-14-13-22(19(24)15-6-3-2-4-7-15)10-11-23(14)27(25,26)17-12-21-18-16(17)8-5-9-20-18/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 384.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).