2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide

C29H32Cl2N2O4S — CID 68974231

IUPAC2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCc1c(C)cccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C29H32Cl2N2O4S/c1-18-6-4-8-24(32-38(34,35)27-17-20(30)9-11-23(27)31)21(18)7-5-14-33-15-13-19-16-26(36-2)29(37-3)22-10-12-25(33)28(19)22/h4,6,8-9,11,16-17,25,32H,5,7,10,12-15H2,1-3H3
InChIKeyQMJMVOFOTWTTQA-UHFFFAOYSA-N
MW575.56 g/mol
LogP6.60
Rot. Bonds9

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

2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide (PubChem CID 68974231) has the molecular formula C29H32Cl2N2O4S and a molecular weight of 575.56 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide
PubChem CID68974231
Molecular FormulaC29H32Cl2N2O4S
Molecular Weight575.56 g/mol
Exact Mass574.15
IUPAC Name2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCc1c(C)cccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)CC2
InChIInChI=1S/C29H32Cl2N2O4S/c1-18-6-4-8-24(32-38(34,35)27-17-20(30)9-11-23(27)31)21(18)7-5-14-33-15-13-19-16-26(36-2)29(37-3)22-10-12-25(33)28(19)22/h4,6,8-9,11,16-17,25,32H,5,7,10,12-15H2,1-3H3
InChIKeyQMJMVOFOTWTTQA-UHFFFAOYSA-N
XLogP6.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide with MolForge

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Related Compounds

2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67358248
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
N-[4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 67359193
4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride
CID 68544326
2,5-dichloro-N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 1005068
2,5-dichloro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 2988024
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 11684213
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 27197013
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride
CID 67358603
2,5-dichloro-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1258973
5-chloro-2-methoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 71787116

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide (CID 68974231) is 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide is COc1cc2c3c(c1OC)CCC3N(CCCc1c(C)cccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)CC2.
What is the InChIKey of 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide?
The InChIKey is QMJMVOFOTWTTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O4S/c1-18-6-4-8-24(32-38(34,35)27-17-20(30)9-11-23(27)31)21(18)7-5-14-33-15-13-19-16-26(36-2)29(37-3)22-10-12-25(33)28(19)22/h4,6,8-9,11,16-17,25,32H,5,7,10,12-15H2,1-3H3.
What are the key properties of 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide?
2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide has a molecular weight of 575.56 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 68974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).