2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide

C44H59BrN12O10S2 — CID 157288058

IUPAC2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)c(Br)c2)n(CCO)c1=O.CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CCO)c1=O
InChIInChI=1S/C22H29BrN6O5S.C22H30N6O5S/c1-2-27-20(31)18-19(28(10-11-30)22(27)32)26-21(25-15-6-4-3-5-7-15)29(18)13-14-8-9-17(16(23)12-14)35(24,33)34;1-2-26-20(30)18-19(27(12-13-29)22(26)31)25-21(24-16-6-4-3-5-7-16)28(18)14-15-8-10-17(11-9-15)34(23,32)33/h8-9,12,15,30H,2-7,10-11,13H2,1H3,(H,25,26)(H2,24,33,34);8-11,16,29H,2-7,12-14H2,1H3,(H,24,25)(H2,23,32,33)
InChIKeyBALYUJCBKJKUFT-UHFFFAOYSA-N
MW1060.07 g/mol
LogP2.39
Rot. Bonds16

About 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide

2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (PubChem CID 157288058) has the molecular formula C44H59BrN12O10S2 and a molecular weight of 1060.07 g/mol. Its IUPAC name is 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
PubChem CID157288058
Molecular FormulaC44H59BrN12O10S2
Molecular Weight1060.07 g/mol
Exact Mass1058.31
IUPAC Name2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)c(Br)c2)n(CCO)c1=O.CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CCO)c1=O
InChIInChI=1S/C22H29BrN6O5S.C22H30N6O5S/c1-2-27-20(31)18-19(28(10-11-30)22(27)32)26-21(25-15-6-4-3-5-7-15)29(18)13-14-8-9-17(16(23)12-14)35(24,33)34;1-2-26-20(30)18-19(27(12-13-29)22(26)31)25-21(24-16-6-4-3-5-7-16)28(18)14-15-8-10-17(11-9-15)34(23,32)33/h8-9,12,15,30H,2-7,10-11,13H2,1H3,(H,25,26)(H2,24,33,34);8-11,16,29H,2-7,12-14H2,1H3,(H,24,25)(H2,23,32,33)
InChIKeyBALYUJCBKJKUFT-UHFFFAOYSA-N
XLogP2.39
TPSA308.48 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.07
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (CID 157288058) is 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide is CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)c(Br)c2)n(CCO)c1=O.CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(S(N)(=O)=O)cc2)n(CCO)c1=O.
What is the InChIKey of 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The InChIKey is BALYUJCBKJKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O5S.C22H30N6O5S/c1-2-27-20(31)18-19(28(10-11-30)22(27)32)26-21(25-15-6-4-3-5-7-15)29(18)13-14-8-9-17(16(23)12-14)35(24,33)34;1-2-26-20(30)18-19(27(12-13-29)22(26)31)25-21(24-16-6-4-3-5-7-16)28(18)14-15-8-10-17(11-9-15)34(23,32)33/h8-9,12,15,30H,2-7,10-11,13H2,1H3,(H,25,26)(H2,24,33,34);8-11,16,29H,2-7,12-14H2,1H3,(H,24,25)(H2,23,32,33).
What are the key properties of 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide has a molecular weight of 1060.07 g/mol, XLogP of 2.39, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide;4-[[8-(cyclohexylamino)-1-ethyl-3-(2-hydroxyethyl)-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 157288058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).