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

C29H36N4O6S2 — CID 118291617

IUPAC(5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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-c3cccc(NS(C)(=O)=O)c3)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C29H36N4O6S2/c1-20-25-14-13-24-26(21-9-8-12-23(19-21)31-40(4,34)35)33(41(36,37)32(2)3)30-27(24)28(25,22-10-6-5-7-11-22)15-16-29(20)38-17-18-39-29/h5-12,19-20,25,31H,13-18H2,1-4H3/t20-,25-,28+/m0/s1
InChIKeyHTPDTOYDPAZHKH-OOYKWLJTSA-N
MW600.76 g/mol
LogP3.60
Rot. Bonds6

About (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (PubChem CID 118291617) has the molecular formula C29H36N4O6S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide
PubChem CID118291617
Molecular FormulaC29H36N4O6S2
Molecular Weight600.76 g/mol
Exact Mass600.21
IUPAC Name(5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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-c3cccc(NS(C)(=O)=O)c3)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C29H36N4O6S2/c1-20-25-14-13-24-26(21-9-8-12-23(19-21)31-40(4,34)35)33(41(36,37)32(2)3)30-27(24)28(25,22-10-6-5-7-11-22)15-16-29(20)38-17-18-39-29/h5-12,19-20,25,31H,13-18H2,1-4H3/t20-,25-,28+/m0/s1
InChIKeyHTPDTOYDPAZHKH-OOYKWLJTSA-N
XLogP3.60
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide (CID 118291617) is (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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-c3cccc(NS(C)(=O)=O)c3)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide?
The InChIKey is HTPDTOYDPAZHKH-OOYKWLJTSA-N. The full InChI is InChI=1S/C29H36N4O6S2/c1-20-25-14-13-24-26(21-9-8-12-23(19-21)31-40(4,34)35)33(41(36,37)32(2)3)30-27(24)28(25,22-10-6-5-7-11-22)15-16-29(20)38-17-18-39-29/h5-12,19-20,25,31H,13-18H2,1-4H3/t20-,25-,28+/m0/s1.
What are the key properties of (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-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)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide has a molecular weight of 600.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5'aS,6'S,9'aS)-3'-[3-(methanesulfonamido)phenyl]-N,N,6'-trimethyl-9'a-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]-2'-sulfonamide is sourced from PubChem (CID 118291617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).