N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide

C25H26ClN5O3S — CID 144881318

IUPACN-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\CNC(=O)C1CCN(S(=O)c2ccc(Cn3ccccc3=O)cc2)C1)c1cc(Cl)ccc1N
InChIInChI=1S/C25H26ClN5O3S/c26-19-6-9-22(27)21(13-19)23(28)14-29-25(33)18-10-12-31(16-18)35(34)20-7-4-17(5-8-20)15-30-11-2-1-3-24(30)32/h1-9,11,13,18,28H,10,12,14-16,27H2,(H,29,33)/b28-23+
InChIKeySFTJYERWIHYOJS-WEMUOSSPSA-N
MW512.04 g/mol
LogP2.66
Rot. Bonds8

About N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide

N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide (PubChem CID 144881318) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide
PubChem CID144881318
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC NameN-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\CNC(=O)C1CCN(S(=O)c2ccc(Cn3ccccc3=O)cc2)C1)c1cc(Cl)ccc1N
InChIInChI=1S/C25H26ClN5O3S/c26-19-6-9-22(27)21(13-19)23(28)14-29-25(33)18-10-12-31(16-18)35(34)20-7-4-17(5-8-20)15-30-11-2-1-3-24(30)32/h1-9,11,13,18,28H,10,12,14-16,27H2,(H,29,33)/b28-23+
InChIKeySFTJYERWIHYOJS-WEMUOSSPSA-N
XLogP2.66
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3-methylpyrrolidin-1-yl)sulfinylphenyl]methyl]pyridin-2-one
CID 144880822
N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881355
4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one
CID 144880652
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144880761
1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169109303
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one
CID 144880827
2-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperidine-1-carboxamide
CID 60577667
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
1-(2,2-dimethylpropanoyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]piperidine-4-carboxamide
CID 55767556
1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 71899552
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119303149
1-(benzenesulfinyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 143288729

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide (CID 144881318) is N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide is [H]/N=C(\CNC(=O)C1CCN(S(=O)c2ccc(Cn3ccccc3=O)cc2)C1)c1cc(Cl)ccc1N.
What is the InChIKey of N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide?
The InChIKey is SFTJYERWIHYOJS-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c26-19-6-9-22(27)21(13-19)23(28)14-29-25(33)18-10-12-31(16-18)35(34)20-7-4-17(5-8-20)15-30-11-2-1-3-24(30)32/h1-9,11,13,18,28H,10,12,14-16,27H2,(H,29,33)/b28-23+.
What are the key properties of N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide?
N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide is sourced from PubChem (CID 144881318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).