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

C18H14ClN3O4S — CID 155514491

IUPACN-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(Cl)nc13)C(=O)N2C
InChIInChI=1S/C18H14ClN3O4S/c1-22-12-8-7-11(17-16(12)10(18(22)23)9-15(19)20-17)21-27(24,25)14-6-4-3-5-13(14)26-2/h3-9,21H,1-2H3
InChIKeyKIWPVGHPAWAIPU-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.29
Rot. Bonds4

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

N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide (PubChem CID 155514491) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide
PubChem CID155514491
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC NameN-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(Cl)nc13)C(=O)N2C
InChIInChI=1S/C18H14ClN3O4S/c1-22-12-8-7-11(17-16(12)10(18(22)23)9-15(19)20-17)21-27(24,25)14-6-4-3-5-13(14)26-2/h3-9,21H,1-2H3
InChIKeyKIWPVGHPAWAIPU-UHFFFAOYSA-N
XLogP3.29
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 145829181
2-methoxy-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 155513363
2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155539828
2-methoxy-N-[2-methyl-3-oxo-6-(2-piperidin-1-ylethylamino)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155546620
N-[6-(cyclopropylamino)-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 155554809
N-[6-(tert-butylamino)-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 155556217
Tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate
CID 155566327
N-[6-[4-(hydroxymethyl)piperidin-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 155511227
2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155512187
2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155519805
N-[6-(furan-3-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 155520501
N-[6-(1-cyclopropylpyrazol-4-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 155530144

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-(6-chloro-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 155514491) is N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(Cl)nc13)C(=O)N2C.
What is the InChIKey of N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide?
The InChIKey is KIWPVGHPAWAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-22-12-8-7-11(17-16(12)10(18(22)23)9-15(19)20-17)21-27(24,25)14-6-4-3-5-13(14)26-2/h3-9,21H,1-2H3.
What are the key properties of N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide?
N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide has a molecular weight of 403.85 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155514491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).