(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid

C20H12N4O5S — CID 167103784

IUPAC(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid
SMILESO=c1[nH]c2cc3nc4c5cccc6cc(CS(=O)(=O)O)cc(c(=O)n4c3cc2[nH]1)c65
InChIInChI=1S/C20H12N4O5S/c25-19-12-5-9(8-30(27,28)29)4-10-2-1-3-11(17(10)12)18-21-15-6-13-14(23-20(26)22-13)7-16(15)24(18)19/h1-7H,8H2,(H2,22,23,26)(H,27,28,29)
InChIKeyYQIURZPGIOVLBO-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.15
Rot. Bonds2

About (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid

(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid (PubChem CID 167103784) has the molecular formula C20H12N4O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid.

Molecular Properties

Compound Name(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid
PubChem CID167103784
Molecular FormulaC20H12N4O5S
Molecular Weight420.41 g/mol
Exact Mass420.05
IUPAC Name(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid
SMILESO=c1[nH]c2cc3nc4c5cccc6cc(CS(=O)(=O)O)cc(c(=O)n4c3cc2[nH]1)c65
InChIInChI=1S/C20H12N4O5S/c25-19-12-5-9(8-30(27,28)29)4-10-2-1-3-11(17(10)12)18-21-15-6-13-14(23-20(26)22-13)7-16(15)24(18)19/h1-7H,8H2,(H2,22,23,26)(H,27,28,29)
InChIKeyYQIURZPGIOVLBO-UHFFFAOYSA-N
XLogP2.15
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid?
The IUPAC name of (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid (CID 167103784) is (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid.
What is the SMILES notation for (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid?
The canonical SMILES for (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid is O=c1[nH]c2cc3nc4c5cccc6cc(CS(=O)(=O)O)cc(c(=O)n4c3cc2[nH]1)c65.
What is the InChIKey of (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid?
The InChIKey is YQIURZPGIOVLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O5S/c25-19-12-5-9(8-30(27,28)29)4-10-2-1-3-11(17(10)12)18-21-15-6-13-14(23-20(26)22-13)7-16(15)24(18)19/h1-7H,8H2,(H2,22,23,26)(H,27,28,29).
What are the key properties of (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid?
(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid has a molecular weight of 420.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid is sourced from PubChem (CID 167103784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).