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

C19H20N4O3S — CID 24749483

IUPAC[(3R)-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-/m1/s1
InChIKeyICLFAMDXSMSQGX-CQSZACIVSA-N
MW384.46 g/mol
LogP2.10
Rot. Bonds3

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

[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 24749483) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
PubChem CID24749483
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[(3R)-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-/m1/s1
InChIKeyICLFAMDXSMSQGX-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone (CID 24749483) is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-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 [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is ICLFAMDXSMSQGX-CQSZACIVSA-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-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone?
[(3R)-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 [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).