N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide

C30H42BrN3O4S — CID 173486302

IUPACN-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide
SMILESCCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C30H42BrN3O4S/c1-9-10-20-17-34(28(32-31)26(20)19-11-13-22(14-12-19)33-39(8,37)38)18-25(35)21-15-23(29(2,3)4)27(36)24(16-21)30(5,6)7/h11-16,20,26,33,36H,9-10,17-18H2,1-8H3/t20-,26+/m0/s1
InChIKeyZERWBQVXXODWTE-RXFWQSSRSA-N
MW620.65 g/mol
LogP6.77
Rot. Bonds8

About N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide

N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide (PubChem CID 173486302) has the molecular formula C30H42BrN3O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide
PubChem CID173486302
Molecular FormulaC30H42BrN3O4S
Molecular Weight620.65 g/mol
Exact Mass619.21
IUPAC NameN-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide
SMILESCCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C30H42BrN3O4S/c1-9-10-20-17-34(28(32-31)26(20)19-11-13-22(14-12-19)33-39(8,37)38)18-25(35)21-15-23(29(2,3)4)27(36)24(16-21)30(5,6)7/h11-16,20,26,33,36H,9-10,17-18H2,1-8H3/t20-,26+/m0/s1
InChIKeyZERWBQVXXODWTE-RXFWQSSRSA-N
XLogP6.77
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide (CID 173486302) is N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide is CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide?
The InChIKey is ZERWBQVXXODWTE-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H42BrN3O4S/c1-9-10-20-17-34(28(32-31)26(20)19-11-13-22(14-12-19)33-39(8,37)38)18-25(35)21-15-23(29(2,3)4)27(36)24(16-21)30(5,6)7/h11-16,20,26,33,36H,9-10,17-18H2,1-8H3/t20-,26+/m0/s1.
What are the key properties of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide?
N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide has a molecular weight of 620.65 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 173486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).