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

C29H35N5O4S — CID 68896947

IUPACN-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)C4CCN(Cc5ccccc5)CC4)cc3)cc21
InChIInChI=1S/C29H35N5O4S/c1-4-16-34-26-19-25(30-27(26)28(35)31(2)29(34)36)22-10-12-24(13-11-22)39(37,38)32(3)23-14-17-33(18-15-23)20-21-8-6-5-7-9-21/h5-13,19,23,30H,4,14-18,20H2,1-3H3
InChIKeyKKADOSZEHNLAGE-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.39
Rot. Bonds8

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

N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 68896947) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID68896947
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)C4CCN(Cc5ccccc5)CC4)cc3)cc21
InChIInChI=1S/C29H35N5O4S/c1-4-16-34-26-19-25(30-27(26)28(35)31(2)29(34)36)22-10-12-24(13-11-22)39(37,38)32(3)23-14-17-33(18-15-23)20-21-8-6-5-7-9-21/h5-13,19,23,30H,4,14-18,20H2,1-3H3
InChIKeyKKADOSZEHNLAGE-UHFFFAOYSA-N
XLogP3.39
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68893752
1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893242
6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68966558
N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11517958
6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
6-[4-(dimethylamino)phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 101232007
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-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68897985
6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893198
N-(1-benzylpiperidin-4-yl)-N,4-diphenylbenzenesulfonamide
CID 10184484

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of 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) is N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)C4CCN(Cc5ccccc5)CC4)cc3)cc21.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is KKADOSZEHNLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-4-16-34-26-19-25(30-27(26)28(35)31(2)29(34)36)22-10-12-24(13-11-22)39(37,38)32(3)23-14-17-33(18-15-23)20-21-8-6-5-7-9-21/h5-13,19,23,30H,4,14-18,20H2,1-3H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide?
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 549.70 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 68896947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).