N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

C30H37N5O4S — CID 10153029

IUPACN-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C30H37N5O4S/c1-3-16-34-27-20-26(31-28(27)29(36)35(17-4-2)30(34)37)23-10-12-25(13-11-23)40(38,39)32-24-14-18-33(19-15-24)21-22-8-6-5-7-9-22/h5-13,20,24,31-32H,3-4,14-19,21H2,1-2H3
InChIKeyZXNALUCCGCWLRY-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.92
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide

N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 10153029) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID10153029
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C30H37N5O4S/c1-3-16-34-27-20-26(31-28(27)29(36)35(17-4-2)30(34)37)23-10-12-25(13-11-23)40(38,39)32-24-14-18-33(19-15-24)21-22-8-6-5-7-9-22/h5-13,20,24,31-32H,3-4,14-19,21H2,1-2H3
InChIKeyZXNALUCCGCWLRY-UHFFFAOYSA-N
XLogP3.92
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-{[4-(4-bromobenzyl)piperazin-1-yl]sulfonyl}phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 16037920
N-[(3S,4S)-1-(benzenesulfonyl)-3-[2-(dimethylamino)ethylcarbamoyl]piperidin-4-yl]-5-methyl-1H-indole-2-carboxamide
CID 156021297
6-(4-(4-(3-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 10196060
N-(1-(4-fluorobenzyl)piperidin-4-yl)-4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 10196517
6-(4-(4-((5-chlorothiophen-2-yl)methyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 10218183
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-yl)benzenesulfonamide
CID 10237847
4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10238677
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10288169
6-[4-(4-Benzylpiperazine-1-sulphonyl)phenyl]-1,3-dimethyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10311222
4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 44413096
4-((4-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenylsulfonyl)piperazin-1-yl)methyl)benzonitrile
CID 44413106
6-(4-(4-(4-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 44413112

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (CID 10153029) is N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is ZXNALUCCGCWLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-3-16-34-27-20-26(31-28(27)29(36)35(17-4-2)30(34)37)23-10-12-25(13-11-23)40(38,39)32-24-14-18-33(19-15-24)21-22-8-6-5-7-9-22/h5-13,20,24,31-32H,3-4,14-19,21H2,1-2H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 563.72 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 10153029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).