3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate

C39H56Cl3N7O8S2 — CID 158299752

IUPAC3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
SMILESCCN(CC)CC.ClCCl.OCCCOc1ccc2ccccc2c1.[N-]=[N+]=NCCCS(=O)(=O)Cl.[N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H19N3O4S.C13H14O2.C6H15N.C3H6ClN3O2S.CH2Cl2/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16;14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-4-7(5-2)6-3;4-10(8,9)3-1-2-6-7-5;2-1-3/h1-2,5-8,13H,3-4,9-12H2;1-2,4-7,10,14H,3,8-9H2;4-6H2,1-3H3;1-3H2;1H2
InChIKeyGMIVZFSDNXKGPW-UHFFFAOYSA-N
MW921.41 g/mol
LogP10.28
Rot. Bonds21

About 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate

3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate (PubChem CID 158299752) has the molecular formula C39H56Cl3N7O8S2 and a molecular weight of 921.41 g/mol. Its IUPAC name is 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate.

Molecular Properties

Compound Name3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
PubChem CID158299752
Molecular FormulaC39H56Cl3N7O8S2
Molecular Weight921.41 g/mol
Exact Mass919.27
IUPAC Name3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
SMILESCCN(CC)CC.ClCCl.OCCCOc1ccc2ccccc2c1.[N-]=[N+]=NCCCS(=O)(=O)Cl.[N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C16H19N3O4S.C13H14O2.C6H15N.C3H6ClN3O2S.CH2Cl2/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16;14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-4-7(5-2)6-3;4-10(8,9)3-1-2-6-7-5;2-1-3/h1-2,5-8,13H,3-4,9-12H2;1-2,4-7,10,14H,3,8-9H2;4-6H2,1-3H3;1-3H2;1H2
InChIKeyGMIVZFSDNXKGPW-UHFFFAOYSA-N
XLogP10.28
TPSA216.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.41
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The IUPAC name of 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate (CID 158299752) is 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate.
What is the SMILES notation for 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The canonical SMILES for 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate is CCN(CC)CC.ClCCl.OCCCOc1ccc2ccccc2c1.[N-]=[N+]=NCCCS(=O)(=O)Cl.[N-]=[N+]=NCCCS(=O)(=O)OCCCOc1ccc2ccccc2c1.
What is the InChIKey of 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
The InChIKey is GMIVZFSDNXKGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.C13H14O2.C6H15N.C3H6ClN3O2S.CH2Cl2/c17-19-18-9-3-12-24(20,21)23-11-4-10-22-16-8-7-14-5-1-2-6-15(14)13-16;14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-4-7(5-2)6-3;4-10(8,9)3-1-2-6-7-5;2-1-3/h1-2,5-8,13H,3-4,9-12H2;1-2,4-7,10,14H,3,8-9H2;4-6H2,1-3H3;1-3H2;1H2.
What are the key properties of 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate?
3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate has a molecular weight of 921.41 g/mol, XLogP of 10.28, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropane-1-sulfonyl chloride;dichloromethane;N,N-diethylethanamine;3-naphthalen-2-yloxypropan-1-ol;3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate is sourced from PubChem (CID 158299752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).