N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide

C23H28BrN7O5S2 — CID 42612972

IUPACN-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H28BrN7O5S2/c1-38(33,34)28-12-19(32)30-5-2-14(3-6-30)4-7-31-22-20(21(25)26-13-27-22)29-23(31)37-18-11-17-16(10-15(18)24)35-8-9-36-17/h10-11,13-14,28H,2-9,12H2,1H3,(H2,25,26,27)
InChIKeyBJAOKMWTFAMAMX-UHFFFAOYSA-N
MW626.56 g/mol
LogP2.27
Rot. Bonds8

About N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 42612972) has the molecular formula C23H28BrN7O5S2 and a molecular weight of 626.56 g/mol. Its IUPAC name is N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID42612972
Molecular FormulaC23H28BrN7O5S2
Molecular Weight626.56 g/mol
Exact Mass625.08
IUPAC NameN-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H28BrN7O5S2/c1-38(33,34)28-12-19(32)30-5-2-14(3-6-30)4-7-31-22-20(21(25)26-13-27-22)29-23(31)37-18-11-17-16(10-15(18)24)35-8-9-36-17/h10-11,13-14,28H,2-9,12H2,1H3,(H2,25,26,27)
InChIKeyBJAOKMWTFAMAMX-UHFFFAOYSA-N
XLogP2.27
TPSA154.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide (CID 42612972) is N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is BJAOKMWTFAMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7O5S2/c1-38(33,34)28-12-19(32)30-5-2-14(3-6-30)4-7-31-22-20(21(25)26-13-27-22)29-23(31)37-18-11-17-16(10-15(18)24)35-8-9-36-17/h10-11,13-14,28H,2-9,12H2,1H3,(H2,25,26,27).
What are the key properties of N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 626.56 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 42612972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).