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

C19H19ClN4O3S — CID 24749584

IUPAC(3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H19ClN4O3S/c1-13-12-23(19(25)14-4-2-5-15(20)10-14)8-9-24(13)28(26,27)17-11-22-18-16(17)6-3-7-21-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyRHSZSOYHPUMCPO-CYBMUJFWSA-N
MW418.91 g/mol
LogP2.75
Rot. Bonds3

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

(3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 24749584) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID24749584
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name(3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H19ClN4O3S/c1-13-12-23(19(25)14-4-2-5-15(20)10-14)8-9-24(13)28(26,27)17-11-22-18-16(17)6-3-7-21-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyRHSZSOYHPUMCPO-CYBMUJFWSA-N
XLogP2.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 24749584) is (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is RHSZSOYHPUMCPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-13-12-23(19(25)14-4-2-5-15(20)10-14)8-9-24(13)28(26,27)17-11-22-18-16(17)6-3-7-21-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 418.91 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24749584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).