(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide

C19H17ClN4O4S — CID 20680630

IUPAC(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H17ClN4O4S/c20-17-7-6-16-15(22-17)10-12(11-23-9-8-14(18(21)25)19(23)26)24(16)29(27,28)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2,(H2,21,25)/t14-/m0/s1
InChIKeyWYZQMQCLUJEVQG-AWEZNQCLSA-N
MW432.89 g/mol
LogP1.76
Rot. Bonds5

About (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 20680630) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID20680630
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C19H17ClN4O4S/c20-17-7-6-16-15(22-17)10-12(11-23-9-8-14(18(21)25)19(23)26)24(16)29(27,28)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2,(H2,21,25)/t14-/m0/s1
InChIKeyWYZQMQCLUJEVQG-AWEZNQCLSA-N
XLogP1.76
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride
CID 20680706
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680672
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 87538645
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678775
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide (CID 20680630) is (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WYZQMQCLUJEVQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-17-7-6-16-15(22-17)10-12(11-23-9-8-14(18(21)25)19(23)26)24(16)29(27,28)13-4-2-1-3-5-13/h1-7,10,14H,8-9,11H2,(H2,21,25)/t14-/m0/s1.
What are the key properties of (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20680630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).