3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene

C34H37N9O12S3 — CID 10748158

IUPAC3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C34H37N9O12S3/c44-41(45)29-8-1-4-11-32(29)56(50,51)38-16-7-17-39(57(52,53)33-12-5-2-9-30(33)42(46)47)24-26-22-28(37-18-14-35-15-19-37)23-27(36-26)25-40(21-20-38)58(54,55)34-13-6-3-10-31(34)43(48)49/h1-6,8-13,22-23,35H,7,14-21,24-25H2
InChIKeyRTBCMZCUIMLZGW-UHFFFAOYSA-N
MW859.92 g/mol
LogP2.69
Rot. Bonds10

About 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene

3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene (PubChem CID 10748158) has the molecular formula C34H37N9O12S3 and a molecular weight of 859.92 g/mol. Its IUPAC name is 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene.

Molecular Properties

Compound Name3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
PubChem CID10748158
Molecular FormulaC34H37N9O12S3
Molecular Weight859.92 g/mol
Exact Mass859.17
IUPAC Name3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C34H37N9O12S3/c44-41(45)29-8-1-4-11-32(29)56(50,51)38-16-7-17-39(57(52,53)33-12-5-2-9-30(33)42(46)47)24-26-22-28(37-18-14-35-15-19-37)23-27(36-26)25-40(21-20-38)58(54,55)34-13-6-3-10-31(34)43(48)49/h1-6,8-13,22-23,35H,7,14-21,24-25H2
InChIKeyRTBCMZCUIMLZGW-UHFFFAOYSA-N
XLogP2.69
TPSA269.72 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.92
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The IUPAC name of 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene (CID 10748158) is 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene.
What is the SMILES notation for 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The canonical SMILES for 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cc(N3CCNCC3)cc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The InChIKey is RTBCMZCUIMLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O12S3/c44-41(45)29-8-1-4-11-32(29)56(50,51)38-16-7-17-39(57(52,53)33-12-5-2-9-30(33)42(46)47)24-26-22-28(37-18-14-35-15-19-37)23-27(36-26)25-40(21-20-38)58(54,55)34-13-6-3-10-31(34)43(48)49/h1-6,8-13,22-23,35H,7,14-21,24-25H2.
What are the key properties of 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene has a molecular weight of 859.92 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,10-tris[(2-nitrophenyl)sulfonyl]-14-piperazin-1-yl-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene is sourced from PubChem (CID 10748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).