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

C28H34ClN5O5S — CID 22325545

IUPACN-[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
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)NCCN(C)Cc4ccccc4)ccc3OCC)c(Cl)c21
InChIInChI=1S/C28H34ClN5O5S/c1-5-15-34-26-23(29)24(31-25(26)27(35)33(4)28(34)36)21-17-20(12-13-22(21)39-6-2)40(37,38)30-14-16-32(3)18-19-10-8-7-9-11-19/h7-13,17,30-31H,5-6,14-16,18H2,1-4H3
InChIKeyVAUZKFRMAFHMOY-UHFFFAOYSA-N
MW588.13 g/mol
LogP3.57
Rot. Bonds12

About 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

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 (PubChem CID 22325545) has the molecular formula C28H34ClN5O5S and a molecular weight of 588.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID22325545
Molecular FormulaC28H34ClN5O5S
Molecular Weight588.13 g/mol
Exact Mass587.20
IUPAC NameN-[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
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)NCCN(C)Cc4ccccc4)ccc3OCC)c(Cl)c21
InChIInChI=1S/C28H34ClN5O5S/c1-5-15-34-26-23(29)24(31-25(26)27(35)33(4)28(34)36)21-17-20(12-13-22(21)39-6-2)40(37,38)30-14-16-32(3)18-19-10-8-7-9-11-19/h7-13,17,30-31H,5-6,14-16,18H2,1-4H3
InChIKeyVAUZKFRMAFHMOY-UHFFFAOYSA-N
XLogP3.57
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68897985
6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 22325567
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-(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
4-ethoxy-N-[2-(N-methylanilino)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707899
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
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
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
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895
N-[3-[benzyl(methyl)amino]propyl]-3,5-difluorobenzenesulfonamide
CID 47015302
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 135707886
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)NCCN(C)Cc4ccccc4)ccc3OCC)c(Cl)c21.
What is the InChIKey of 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?
The InChIKey is VAUZKFRMAFHMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5S/c1-5-15-34-26-23(29)24(31-25(26)27(35)33(4)28(34)36)21-17-20(12-13-22(21)39-6-2)40(37,38)30-14-16-32(3)18-19-10-8-7-9-11-19/h7-13,17,30-31H,5-6,14-16,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 588.13 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22325545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).