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]ethyl acetate

C29H37N5O6S — CID 118291225

IUPAC2-[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]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1
InChIInChI=1S/C29H37N5O6S/c1-20-25-11-10-24-26(22-18-30-33(19-22)14-15-38-21(2)35)34(41(36,37)32(3)4)31-27(24)28(25,23-8-6-5-7-9-23)12-13-29(20)39-16-17-40-29/h5-9,18-20,25H,10-17H2,1-4H3/t20-,25-,28+/m0/s1
InChIKeyYOPOLXUSYYUHQP-OOYKWLJTSA-N
MW583.71 g/mol
LogP2.99
Rot. Bonds7

About 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]ethyl acetate

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]ethyl acetate (PubChem CID 118291225) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 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]ethyl acetate.

Molecular Properties

Compound Name2-[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]ethyl acetate
PubChem CID118291225
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Name2-[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]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1
InChIInChI=1S/C29H37N5O6S/c1-20-25-11-10-24-26(22-18-30-33(19-22)14-15-38-21(2)35)34(41(36,37)32(3)4)31-27(24)28(25,23-8-6-5-7-9-23)12-13-29(20)39-16-17-40-29/h5-9,18-20,25H,10-17H2,1-4H3/t20-,25-,28+/m0/s1
InChIKeyYOPOLXUSYYUHQP-OOYKWLJTSA-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 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]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]ethyl acetate?
The IUPAC name of 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]ethyl acetate (CID 118291225) is 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]ethyl acetate.
What is the SMILES notation for 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]ethyl acetate?
The canonical SMILES for 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]ethyl acetate is CC(=O)OCCn1cc(-c2c3c(nn2S(=O)(=O)N(C)C)[C@@]2(c4ccccc4)CCC4(OCCO4)[C@@H](C)[C@@H]2CC3)cn1.
What is the InChIKey of 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]ethyl acetate?
The InChIKey is YOPOLXUSYYUHQP-OOYKWLJTSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-20-25-11-10-24-26(22-18-30-33(19-22)14-15-38-21(2)35)34(41(36,37)32(3)4)31-27(24)28(25,23-8-6-5-7-9-23)12-13-29(20)39-16-17-40-29/h5-9,18-20,25H,10-17H2,1-4H3/t20-,25-,28+/m0/s1.
What are the key properties of 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]ethyl acetate?
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]ethyl 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 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]ethyl acetate is sourced from PubChem (CID 118291225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).