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

C26H33N5O4S — CID 118290965

IUPAC(5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
SMILESC[C@H]1[C@@H]2CCc3c(nn(S(=O)(=O)N(C)C)c3-c3cnn(C)c3)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H33N5O4S/c1-18-22-11-10-21-23(19-16-27-30(4)17-19)31(36(32,33)29(2)3)28-24(21)25(22,20-8-6-5-7-9-20)12-13-26(18)34-14-15-35-26/h5-9,16-18,22H,10-15H2,1-4H3/t18-,22-,25+/m0/s1
InChIKeyLMWGLRGXHDBMIP-KDSXSNECSA-N
MW511.65 g/mol
LogP2.96
Rot. Bonds4

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

(5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (PubChem CID 118290965) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[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)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
PubChem CID118290965
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name(5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
SMILESC[C@H]1[C@@H]2CCc3c(nn(S(=O)(=O)N(C)C)c3-c3cnn(C)c3)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H33N5O4S/c1-18-22-11-10-21-23(19-16-27-30(4)17-19)31(36(32,33)29(2)3)28-24(21)25(22,20-8-6-5-7-9-20)12-13-26(18)34-14-15-35-26/h5-9,16-18,22H,10-15H2,1-4H3/t18-,22-,25+/m0/s1
InChIKeyLMWGLRGXHDBMIP-KDSXSNECSA-N
XLogP2.96
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[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)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (CID 118290965) is (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[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)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[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)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide is C[C@H]1[C@@H]2CCc3c(nn(S(=O)(=O)N(C)C)c3-c3cnn(C)c3)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
The InChIKey is LMWGLRGXHDBMIP-KDSXSNECSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-18-22-11-10-21-23(19-16-27-30(4)17-19)31(36(32,33)29(2)3)28-24(21)25(22,20-8-6-5-7-9-20)12-13-26(18)34-14-15-35-26/h5-9,16-18,22H,10-15H2,1-4H3/t18-,22-,25+/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
(5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide has a molecular weight of 511.65 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-N,N,6'-trimethyl-3'-(1-methylpyrazol-4-yl)-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide is sourced from PubChem (CID 118290965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).