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

C21H22ClN3O6S — CID 11329102

IUPACN-[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
SMILESCOc1ccc(C2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-24-20(26)17-18(13-3-7-15(30-2)8-4-13)25(31-19(17)21(24)27)12-11-23-32(28,29)16-9-5-14(22)6-10-16/h3-10,17-19,23H,11-12H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyCQFZXHVXUHBDDT-LJJQOFDWSA-N
MW479.94 g/mol
LogP1.60
Rot. Bonds7

About 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

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 (PubChem CID 11329102) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID11329102
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC NameN-[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
SMILESCOc1ccc(C2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-24-20(26)17-18(13-3-7-15(30-2)8-4-13)25(31-19(17)21(24)27)12-11-23-32(28,29)16-9-5-14(22)6-10-16/h3-10,17-19,23H,11-12H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeyCQFZXHVXUHBDDT-LJJQOFDWSA-N
XLogP1.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-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
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343
4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
CID 121077860
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192707
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
N-(2-methoxyethyl)-2-[5-methyl-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 134082880
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 27646822
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is CQFZXHVXUHBDDT-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-24-20(26)17-18(13-3-7-15(30-2)8-4-13)25(31-19(17)21(24)27)12-11-23-32(28,29)16-9-5-14(22)6-10-16/h3-10,17-19,23H,11-12H2,1-2H3/t17-,18?,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.94 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11329102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).