N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

C24H27N5O4S — CID 68897985

IUPACN-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)Cc1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-27(16-17-7-5-4-6-8-17)14-13-25-34(32,33)19-11-9-18(10-12-19)20-15-21-22(26-20)23(30)29(3)24(31)28(21)2/h4-12,15,25-26H,13-14,16H2,1-3H3
InChIKeyCYDRRSPAXLVXFH-UHFFFAOYSA-N
MW481.58 g/mol
LogP1.64
Rot. Bonds8

About N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 68897985) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID68897985
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)Cc1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-27(16-17-7-5-4-6-8-17)14-13-25-34(32,33)19-11-9-18(10-12-19)20-15-21-22(26-20)23(30)29(3)24(31)28(21)2/h4-12,15,25-26H,13-14,16H2,1-3H3
InChIKeyCYDRRSPAXLVXFH-UHFFFAOYSA-N
XLogP1.64
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 68894583
4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
CID 68894647
N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 87717524
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 68893763
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
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
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 68894306
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68896947
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
1,3-dimethyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893990

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (CID 68897985) is N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is CN(CCNS(=O)(=O)c1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is CYDRRSPAXLVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-27(16-17-7-5-4-6-8-17)14-13-25-34(32,33)19-11-9-18(10-12-19)20-15-21-22(26-20)23(30)29(3)24(31)28(21)2/h4-12,15,25-26H,13-14,16H2,1-3H3.
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 481.58 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 68897985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).