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

C28H32FN5O4S — CID 68893752

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C28H32FN5O4S/c1-3-14-34-27(35)26-25(32(2)28(34)36)17-24(30-26)20-6-10-23(11-7-20)39(37,38)31-22-12-15-33(16-13-22)18-19-4-8-21(29)9-5-19/h4-11,17,22,30-31H,3,12-16,18H2,1-2H3
InChIKeyMSCLODQTVAATFX-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.19
Rot. Bonds8

About 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

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 (PubChem CID 68893752) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID68893752
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C28H32FN5O4S/c1-3-14-34-27(35)26-25(32(2)28(34)36)17-24(30-26)20-6-10-23(11-7-20)39(37,38)31-22-12-15-33(16-13-22)18-19-4-8-21(29)9-5-19/h4-11,17,22,30-31H,3,12-16,18H2,1-2H3
InChIKeyMSCLODQTVAATFX-UHFFFAOYSA-N
XLogP3.19
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide
CID 68894721
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-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893959
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 68893763
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
3,4-difluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772626
N-(1-benzylpiperidin-4-yl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 16673757
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-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is MSCLODQTVAATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-3-14-34-27(35)26-25(32(2)28(34)36)17-24(30-26)20-6-10-23(11-7-20)39(37,38)31-22-12-15-33(16-13-22)18-19-4-8-21(29)9-5-19/h4-11,17,22,30-31H,3,12-16,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 553.66 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68893752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).