3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide

C26H34ClN7O4S — CID 136650957

IUPAC3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C26H34ClN7O4S/c1-5-11-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32(4)17-9-12-31(3)13-10-17/h7-8,15-17,29H,5-6,9-14H2,1-4H3
InChIKeyIXWLGSBYVNZWQA-UHFFFAOYSA-N
MW576.12 g/mol
LogP3.61
Rot. Bonds9

About 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide

3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide (PubChem CID 136650957) has the molecular formula C26H34ClN7O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
PubChem CID136650957
Molecular FormulaC26H34ClN7O4S
Molecular Weight576.12 g/mol
Exact Mass575.21
IUPAC Name3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C26H34ClN7O4S/c1-5-11-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32(4)17-9-12-31(3)13-10-17/h7-8,15-17,29H,5-6,9-14H2,1-4H3
InChIKeyIXWLGSBYVNZWQA-UHFFFAOYSA-N
XLogP3.61
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide with MolForge

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Related Compounds

10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
CID 159704931
3-(10-bromo-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135724366
11-[5-[[(3R,8aS)-3-methyl-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-propoxyphenyl]-10-iodo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
CID 136648442
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436
N-(4-methylpiperazin-1-yl)-3-[6-(2-methylpropyl)-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl]-4-propoxybenzenesulfonamide
CID 135788451
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788386
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788397
N-[2-[benzyl(methyl)amino]ethyl]-3-(7-chloro-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxybenzenesulfonamide
CID 22325545
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
3-amino-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 28517555
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721

Frequently Asked Questions

What is the IUPAC name of 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide (CID 136650957) is 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21.
What is the InChIKey of 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide?
The InChIKey is IXWLGSBYVNZWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O4S/c1-5-11-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32(4)17-9-12-31(3)13-10-17/h7-8,15-17,29H,5-6,9-14H2,1-4H3.
What are the key properties of 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide?
3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide has a molecular weight of 576.12 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 136650957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).