sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide

C39H35N8NaO7S3 — CID 159712206

IUPACsodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.[N-]=[N+]=NCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H21NO5S2.C16H14N4O2S.N3.Na/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;17-20-19-9-8-12-6-7-15-14(10-12)16(11-18-15)23(21,22)13-4-2-1-3-5-13;1-3-2;/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,18H,8-9H2;;/q;;-1;+1
InChIKeyHACJELVMOPQYLR-UHFFFAOYSA-N
MW846.95 g/mol
LogP5.98
Rot. Bonds12

About sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide

sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide (PubChem CID 159712206) has the molecular formula C39H35N8NaO7S3 and a molecular weight of 846.95 g/mol. Its IUPAC name is sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide.

Molecular Properties

Compound Namesodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
PubChem CID159712206
Molecular FormulaC39H35N8NaO7S3
Molecular Weight846.95 g/mol
Exact Mass846.17
IUPAC Namesodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.[N-]=[N+]=NCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H21NO5S2.C16H14N4O2S.N3.Na/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;17-20-19-9-8-12-6-7-15-14(10-12)16(11-18-15)23(21,22)13-4-2-1-3-5-13;1-3-2;/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,18H,8-9H2;;/q;;-1;+1
InChIKeyHACJELVMOPQYLR-UHFFFAOYSA-N
XLogP5.98
TPSA250.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.95
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
CID 158133431
6-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole
CID 58955124
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol
CID 58955092
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine
CID 24861016
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
CID 89112132
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
CID 87541969
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate
CID 159214323
3-(benzenesulfonyl)-5-chloro-1H-indole
CID 54518523
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide?
The IUPAC name of sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide (CID 159712206) is sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide.
What is the SMILES notation for sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide?
The canonical SMILES for sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide is Cc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.[N-]=[N+]=NCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide?
The InChIKey is HACJELVMOPQYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2.C16H14N4O2S.N3.Na/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;17-20-19-9-8-12-6-7-15-14(10-12)16(11-18-15)23(21,22)13-4-2-1-3-5-13;1-3-2;/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,18H,8-9H2;;/q;;-1;+1.
What are the key properties of sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide?
sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide has a molecular weight of 846.95 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide is sourced from PubChem (CID 159712206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).