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

C25H32BrN7O5S — CID 135724366

IUPAC3-(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
SMILESCCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1[nH]c2c(c1Br)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C25H32BrN7O5S/c1-3-8-32-23-20(26)21(29-22(23)24-30-27-16-33(24)25(32)34)18-15-17(5-6-19(18)38-12-4-2)39(35,36)28-7-9-31-10-13-37-14-11-31/h5-6,15-16,28-29H,3-4,7-14H2,1-2H3
InChIKeyAPAYLBBNUVAMHK-UHFFFAOYSA-N
MW622.55 g/mol
LogP2.61
Rot. Bonds11

About 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

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 (PubChem CID 135724366) has the molecular formula C25H32BrN7O5S and a molecular weight of 622.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID135724366
Molecular FormulaC25H32BrN7O5S
Molecular Weight622.55 g/mol
Exact Mass621.14
IUPAC Name3-(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
SMILESCCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1[nH]c2c(c1Br)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C25H32BrN7O5S/c1-3-8-32-23-20(26)21(29-22(23)24-30-27-16-33(24)25(32)34)18-15-17(5-6-19(18)38-12-4-2)39(35,36)28-7-9-31-10-13-37-14-11-31/h5-6,15-16,28-29H,3-4,7-14H2,1-2H3
InChIKeyAPAYLBBNUVAMHK-UHFFFAOYSA-N
XLogP2.61
TPSA135.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide
CID 139975319
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
7-bromo-6-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10167850
3-chloro-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6464011
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1[nH]c2c(c1Br)n(CCC)c(=O)n1cnnc21.
What is the InChIKey of 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?
The InChIKey is APAYLBBNUVAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN7O5S/c1-3-8-32-23-20(26)21(29-22(23)24-30-27-16-33(24)25(32)34)18-15-17(5-6-19(18)38-12-4-2)39(35,36)28-7-9-31-10-13-37-14-11-31/h5-6,15-16,28-29H,3-4,7-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 622.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135724366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).