4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

C27H32N4O6S — CID 118394093

IUPAC4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)cc1
InChIInChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+
InChIKeyGQIYQQWGUUFVAK-OYRHEFFESA-N
MW540.64 g/mol
LogP2.01
Rot. Bonds6

About 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (PubChem CID 118394093) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
PubChem CID118394093
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)cc1
InChIInChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+
InChIKeyGQIYQQWGUUFVAK-OYRHEFFESA-N
XLogP2.01
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Chem-US-00038
CID 118394117
US11059794, Example 6.23
CID 135331079
US11059794, Example 6.34
CID 149209576
US11098048, Example 1.02
CID 118394070
US9802944, Example 1
CID 118394087
Chem-US-00040
CID 118394113
US9802944, Example 2.13
CID 118394609
6-(cyclopropylmethoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]-5-(4-sulfamoylphenyl)pyridine-3-carboxamide
CID 76324864
4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide
CID 178255243
N,N-Dimethyl-2-({1-[4-(propan-2-YL)benzenesulfonyl]pyrrolidin-3-YL}oxy)pyridine-3-carboxamide
CID 91904285
4-(2-{[1-(4-Ethylbenzenesulfonyl)pyrrolidin-3-YL]oxy}pyridine-3-carbonyl)morpholine
CID 91904328
6-{[1-(4-Methylbenzenesulfonyl)piperidin-4-YL]oxy}pyridine-3-carboxamide
CID 91904372

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (CID 118394093) is 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)c4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The InChIKey is GQIYQQWGUUFVAK-OYRHEFFESA-N. The full InChI is InChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+.
What are the key properties of 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide has a molecular weight of 540.64 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 118394093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).