N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide

C30H35N3O3S — CID 11549093

IUPACN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NS(=O)(=O)c3ccccc3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H35N3O3S/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-37(35,36)27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25-,26?,28?/m0/s1
InChIKeyUYVRNZYCKDOXQN-MRNPYCGKSA-N
MW517.70 g/mol
LogP4.42
Rot. Bonds8

About N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide

N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide (PubChem CID 11549093) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
PubChem CID11549093
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NS(=O)(=O)c3ccccc3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H35N3O3S/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-37(35,36)27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25-,26?,28?/m0/s1
InChIKeyUYVRNZYCKDOXQN-MRNPYCGKSA-N
XLogP4.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide (CID 11549093) is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide is Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NS(=O)(=O)c3ccccc3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide?
The InChIKey is UYVRNZYCKDOXQN-MRNPYCGKSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-22-10-9-11-23(2)29(22)30(34)33-20-25-18-32(19-26(25)21-33)17-16-28(24-12-5-3-6-13-24)31-37(35,36)27-14-7-4-8-15-27/h3-15,25-26,28,31H,16-21H2,1-2H3/t25-,26?,28?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide?
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 11549093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).