4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide

C20H26N4O3S — CID 92552778

IUPAC4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide
SMILESCC(C)(C)n1cc2c(n1)[C@H]1CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@H]1CC2
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)24-11-15-5-4-14-10-23(12-17(14)18(15)22-24)19(25)13-6-8-16(9-7-13)28(21,26)27/h6-9,11,14,17H,4-5,10,12H2,1-3H3,(H2,21,26,27)/t14-,17+/m1/s1
InChIKeyMRGFKNPTNFQHTM-PBHICJAKSA-N
MW402.52 g/mol
LogP2.09
Rot. Bonds2

About 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide

4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide (PubChem CID 92552778) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide
PubChem CID92552778
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide
SMILESCC(C)(C)n1cc2c(n1)[C@H]1CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@H]1CC2
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)24-11-15-5-4-14-10-23(12-17(14)18(15)22-24)19(25)13-6-8-16(9-7-13)28(21,26)27/h6-9,11,14,17H,4-5,10,12H2,1-3H3,(H2,21,26,27)/t14-,17+/m1/s1
InChIKeyMRGFKNPTNFQHTM-PBHICJAKSA-N
XLogP2.09
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide (CID 92552778) is 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide is CC(C)(C)n1cc2c(n1)[C@H]1CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@H]1CC2.
What is the InChIKey of 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide?
The InChIKey is MRGFKNPTNFQHTM-PBHICJAKSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,3)24-11-15-5-4-14-10-23(12-17(14)18(15)22-24)19(25)13-6-8-16(9-7-13)28(21,26)27/h6-9,11,14,17H,4-5,10,12H2,1-3H3,(H2,21,26,27)/t14-,17+/m1/s1.
What are the key properties of 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide?
4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide is sourced from PubChem (CID 92552778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).