2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride

C22H26Cl4N2O4S — CID 67359417

IUPAC2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)CC2.Cl
InChIInChI=1S/C22H25Cl3N2O4S.ClH/c1-30-19-10-13-6-9-27(18-5-4-14(21(13)18)22(19)31-2)8-3-7-26-32(28,29)20-12-16(24)15(23)11-17(20)25;/h10-12,18,26H,3-9H2,1-2H3;1H
InChIKeyNFYPKXRTPIZQRA-UHFFFAOYSA-N
MW556.34 g/mol
LogP5.30
Rot. Bonds8

About 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride

2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 67359417) has the molecular formula C22H26Cl4N2O4S and a molecular weight of 556.34 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID67359417
Molecular FormulaC22H26Cl4N2O4S
Molecular Weight556.34 g/mol
Exact Mass554.04
IUPAC Name2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)CC2.Cl
InChIInChI=1S/C22H25Cl3N2O4S.ClH/c1-30-19-10-13-6-9-27(18-5-4-14(21(13)18)22(19)31-2)8-3-7-26-32(28,29)20-12-16(24)15(23)11-17(20)25;/h10-12,18,26H,3-9H2,1-2H3;1H
InChIKeyNFYPKXRTPIZQRA-UHFFFAOYSA-N
XLogP5.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride (CID 67359417) is 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride is COc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)CC2.Cl.
What is the InChIKey of 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is NFYPKXRTPIZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2O4S.ClH/c1-30-19-10-13-6-9-27(18-5-4-14(21(13)18)22(19)31-2)8-3-7-26-32(28,29)20-12-16(24)15(23)11-17(20)25;/h10-12,18,26H,3-9H2,1-2H3;1H.
What are the key properties of 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride?
2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 556.34 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67359417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).