(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride

C18H18Cl2N4O3S — CID 20680706

IUPAC(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H17ClN4O3S.ClH/c19-17-7-6-16-15(21-17)10-12(11-22-9-8-14(20)18(22)24)23(16)27(25,26)13-4-2-1-3-5-13;/h1-7,10,14H,8-9,11,20H2;1H/t14-;/m0./s1
InChIKeyAAEQMQLYAMKRNC-UQKRIMTDSA-N
MW441.34 g/mol
LogP2.41
Rot. Bonds4

About (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride

(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 20680706) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride
PubChem CID20680706
Molecular FormulaC18H18Cl2N4O3S
Molecular Weight441.34 g/mol
Exact Mass440.05
IUPAC Name(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H17ClN4O3S.ClH/c19-17-7-6-16-15(21-17)10-12(11-22-9-8-14(20)18(22)24)23(16)27(25,26)13-4-2-1-3-5-13;/h1-7,10,14H,8-9,11,20H2;1H/t14-;/m0./s1
InChIKeyAAEQMQLYAMKRNC-UQKRIMTDSA-N
XLogP2.41
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680630
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one
CID 20680734
3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one
CID 18176326
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
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
1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridine
CID 18176436
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride (CID 20680706) is (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride is Cl.N[C@H]1CCN(Cc2cc3nc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is AAEQMQLYAMKRNC-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H17ClN4O3S.ClH/c19-17-7-6-16-15(21-17)10-12(11-22-9-8-14(20)18(22)24)23(16)27(25,26)13-4-2-1-3-5-13;/h1-7,10,14H,8-9,11,20H2;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride?
(3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 441.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 20680706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).