ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate

C29H37N5O6S — CID 140683962

IUPACethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1
InChIInChI=1S/C29H37N5O6S/c1-5-38-25(35)19-33-18-21(17-30-33)26-23-11-12-24-20(2)29(39-15-16-40-29)14-13-28(24,22-9-7-6-8-10-22)27(23)31-34(26)41(36,37)32(3)4/h6-10,17-18,20,24H,5,11-16,19H2,1-4H3/t20-,24-,28+/m0/s1
InChIKeyKIDOFTLCTXUCKK-WQHXYCOISA-N
MW583.71 g/mol
LogP2.99
Rot. Bonds7

About ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate (PubChem CID 140683962) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate
PubChem CID140683962
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Nameethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1
InChIInChI=1S/C29H37N5O6S/c1-5-38-25(35)19-33-18-21(17-30-33)26-23-11-12-24-20(2)29(39-15-16-40-29)14-13-28(24,22-9-7-6-8-10-22)27(23)31-34(26)41(36,37)32(3)4/h6-10,17-18,20,24H,5,11-16,19H2,1-4H3/t20-,24-,28+/m0/s1
InChIKeyKIDOFTLCTXUCKK-WQHXYCOISA-N
XLogP2.99
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate (CID 140683962) is ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1.
What is the InChIKey of ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate?
The InChIKey is KIDOFTLCTXUCKK-WQHXYCOISA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-5-38-25(35)19-33-18-21(17-30-33)26-23-11-12-24-20(2)29(39-15-16-40-29)14-13-28(24,22-9-7-6-8-10-22)27(23)31-34(26)41(36,37)32(3)4/h6-10,17-18,20,24H,5,11-16,19H2,1-4H3/t20-,24-,28+/m0/s1.
What are the key properties of ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate has a molecular weight of 583.71 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5'aS,6'S,9'aS)-2'-(dimethylsulfamoyl)-6'-methyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-3'-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 140683962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).