(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide

C22H28FN3O4S — CID 131743421

IUPAC(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
SMILESC[C@H]1[C@@H]2CCc3cn(S(=O)(=O)N(C)C)nc3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C22H28FN3O4S/c1-15-19-8-7-16-14-26(31(27,28)25(2)3)24-20(16)21(19,17-5-4-6-18(23)13-17)9-10-22(15)29-11-12-30-22/h4-6,13-15,19H,7-12H2,1-3H3/t15-,19-,21+/m0/s1
InChIKeyPTEWZYRQSNDCEL-PAXLWEDBSA-N
MW449.55 g/mol
LogP2.70
Rot. Bonds3

About (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide

(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (PubChem CID 131743421) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide.

Molecular Properties

Compound Name(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
PubChem CID131743421
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
SMILESC[C@H]1[C@@H]2CCc3cn(S(=O)(=O)N(C)C)nc3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C22H28FN3O4S/c1-15-19-8-7-16-14-26(31(27,28)25(2)3)24-20(16)21(19,17-5-4-6-18(23)13-17)9-10-22(15)29-11-12-30-22/h4-6,13-15,19H,7-12H2,1-3H3/t15-,19-,21+/m0/s1
InChIKeyPTEWZYRQSNDCEL-PAXLWEDBSA-N
XLogP2.70
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
The IUPAC name of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (CID 131743421) is (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide.
What is the SMILES notation for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
The canonical SMILES for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide is C[C@H]1[C@@H]2CCc3cn(S(=O)(=O)N(C)C)nc3[C@@]2(c2cccc(F)c2)CCC12OCCO2.
What is the InChIKey of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
The InChIKey is PTEWZYRQSNDCEL-PAXLWEDBSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-15-19-8-7-16-14-26(31(27,28)25(2)3)24-20(16)21(19,17-5-4-6-18(23)13-17)9-10-22(15)29-11-12-30-22/h4-6,13-15,19H,7-12H2,1-3H3/t15-,19-,21+/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
(5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-9'a-(3-fluorophenyl)-N,N,6'-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide is sourced from PubChem (CID 131743421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).