4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

C22H22ClN5O3S — CID 155558707

IUPAC4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCN1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5)c4n2)N(C)C3=O)CC1
InChIInChI=1S/C22H22ClN5O3S/c1-26-9-11-28(12-10-26)19-13-16-20-18(27(2)22(16)29)8-7-17(21(20)24-19)25-32(30,31)15-5-3-14(23)4-6-15/h3-8,13,25H,9-12H2,1-2H3
InChIKeyGUBFNRREBZFIDH-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.03
Rot. Bonds4

About 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (PubChem CID 155558707) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
PubChem CID155558707
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCN1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5)c4n2)N(C)C3=O)CC1
InChIInChI=1S/C22H22ClN5O3S/c1-26-9-11-28(12-10-26)19-13-16-20-18(27(2)22(16)29)8-7-17(21(20)24-19)25-32(30,31)15-5-3-14(23)4-6-15/h3-8,13,25H,9-12H2,1-2H3
InChIKeyGUBFNRREBZFIDH-UHFFFAOYSA-N
XLogP3.03
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
CID 155527183
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 112807801
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 78787086
N-(6-imidazol-1-yl-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide
CID 155564141
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
4-fluoro-3-methyl-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzenesulfonamide
CID 113040294
4-chloro-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 1395662
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9030807
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (CID 155558707) is 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is CN1CCN(c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5)c4n2)N(C)C3=O)CC1.
What is the InChIKey of 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The InChIKey is GUBFNRREBZFIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-26-9-11-28(12-10-26)19-13-16-20-18(27(2)22(16)29)8-7-17(21(20)24-19)25-32(30,31)15-5-3-14(23)4-6-15/h3-8,13,25H,9-12H2,1-2H3.
What are the key properties of 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide has a molecular weight of 471.97 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is sourced from PubChem (CID 155558707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).