2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid

C25H28N2O6S — CID 139687657

IUPAC2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(c(-c6ccccc6C(=O)O)c4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C25H28N2O6S/c1-34(30,31)27-9-4-5-16-13-26-10-8-15-11-21-24(33-14-32-21)23(22(15)20(26)12-19(16)27)17-6-2-3-7-18(17)25(28)29/h2-3,6-7,11,16,19-20H,4-5,8-10,12-14H2,1H3,(H,28,29)/t16-,19+,20+/m1/s1
InChIKeyGFASHKYLNBJRAJ-UXPWSPDFSA-N
MW484.57 g/mol
LogP3.12
Rot. Bonds3

About 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid

2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid (PubChem CID 139687657) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid
PubChem CID139687657
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(c(-c6ccccc6C(=O)O)c4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C25H28N2O6S/c1-34(30,31)27-9-4-5-16-13-26-10-8-15-11-21-24(33-14-32-21)23(22(15)20(26)12-19(16)27)17-6-2-3-7-18(17)25(28)29/h2-3,6-7,11,16,19-20H,4-5,8-10,12-14H2,1H3,(H,28,29)/t16-,19+,20+/m1/s1
InChIKeyGFASHKYLNBJRAJ-UXPWSPDFSA-N
XLogP3.12
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid?
The IUPAC name of 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid (CID 139687657) is 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid.
What is the SMILES notation for 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid?
The canonical SMILES for 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid is CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(c(-c6ccccc6C(=O)O)c4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid?
The InChIKey is GFASHKYLNBJRAJ-UXPWSPDFSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-34(30,31)27-9-4-5-16-13-26-10-8-15-11-21-24(33-14-32-21)23(22(15)20(26)12-19(16)27)17-6-2-3-7-18(17)25(28)29/h2-3,6-7,11,16,19-20H,4-5,8-10,12-14H2,1H3,(H,28,29)/t16-,19+,20+/m1/s1.
What are the key properties of 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid?
2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid has a molecular weight of 484.57 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid is sourced from PubChem (CID 139687657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).