3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide

C18H27N3O4S — CID 77090776

IUPAC3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C18H27N3O4S/c1-20-9-7-15-12-21(13-17(15)20)18(22)14-5-3-6-16(11-14)26(23,24)19-8-4-10-25-2/h3,5-6,11,15,17,19H,4,7-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyIOVLMTPOCMAPQN-DOTOQJQBSA-N
MW381.50 g/mol
LogP0.78
Rot. Bonds7

About 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide

3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 77090776) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID77090776
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C18H27N3O4S/c1-20-9-7-15-12-21(13-17(15)20)18(22)14-5-3-6-16(11-14)26(23,24)19-8-4-10-25-2/h3,5-6,11,15,17,19H,4,7-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyIOVLMTPOCMAPQN-DOTOQJQBSA-N
XLogP0.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 77090776) is 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1.
What is the InChIKey of 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is IOVLMTPOCMAPQN-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-20-9-7-15-12-21(13-17(15)20)18(22)14-5-3-6-16(11-14)26(23,24)19-8-4-10-25-2/h3,5-6,11,15,17,19H,4,7-10,12-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide?
3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 77090776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).