N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

C20H21ClN4O5S — CID 101116900

IUPACN-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(/C=C/c3ccc[nH]3)[C@@H]2C1=O
InChIInChI=1S/C20H21ClN4O5S/c1-24-19(26)17-16(9-6-14-3-2-10-22-14)25(30-18(17)20(24)27)12-11-23-31(28,29)15-7-4-13(21)5-8-15/h2-10,16-18,22-23H,11-12H2,1H3/b9-6+/t16?,17-,18+/m0/s1
InChIKeyKIQCXJWQAWBZEU-PWQCLADFSA-N
MW464.93 g/mol
LogP1.26
Rot. Bonds7

About N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 101116900) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID101116900
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC NameN-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(/C=C/c3ccc[nH]3)[C@@H]2C1=O
InChIInChI=1S/C20H21ClN4O5S/c1-24-19(26)17-16(9-6-14-3-2-10-22-14)25(30-18(17)20(24)27)12-11-23-31(28,29)15-7-4-13(21)5-8-15/h2-10,16-18,22-23H,11-12H2,1H3/b9-6+/t16?,17-,18+/m0/s1
InChIKeyKIQCXJWQAWBZEU-PWQCLADFSA-N
XLogP1.26
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide with MolForge

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Related Compounds

N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 101116898
N-[2-[(3aS,6aR)-3-(4-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 11329102
N-[2-[(3R,4R)-4-(benzenesulfonyl)-3-[(E)-2-phenylethenyl]-1,2-oxazolidin-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 101116906
2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide
CID 101116923
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135716267
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
4-chloro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666564
2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-chloro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzenesulfonamide
CID 110709964

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (CID 101116900) is N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is CN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(/C=C/c3ccc[nH]3)[C@@H]2C1=O.
What is the InChIKey of N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is KIQCXJWQAWBZEU-PWQCLADFSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-24-19(26)17-16(9-6-14-3-2-10-22-14)25(30-18(17)20(24)27)12-11-23-31(28,29)15-7-4-13(21)5-8-15/h2-10,16-18,22-23H,11-12H2,1H3/b9-6+/t16?,17-,18+/m0/s1.
What are the key properties of N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 464.93 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 101116900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).