3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid

C25H30N6O4S — CID 70154291

IUPAC3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid
SMILESCN(Cc1ccc(N2CCN(c3ncccn3)CC2)cc1)C(CC(=O)O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N6O4S/c1-29(23(18-24(32)33)28-36(34,35)22-6-3-2-4-7-22)19-20-8-10-21(11-9-20)30-14-16-31(17-15-30)25-26-12-5-13-27-25/h2-13,23,28H,14-19H2,1H3,(H,32,33)
InChIKeyBWKUNMAXXMXTCK-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.01
Rot. Bonds10

About 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid

3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid (PubChem CID 70154291) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid
PubChem CID70154291
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid
SMILESCN(Cc1ccc(N2CCN(c3ncccn3)CC2)cc1)C(CC(=O)O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N6O4S/c1-29(23(18-24(32)33)28-36(34,35)22-6-3-2-4-7-22)19-20-8-10-21(11-9-20)30-14-16-31(17-15-30)25-26-12-5-13-27-25/h2-13,23,28H,14-19H2,1H3,(H,32,33)
InChIKeyBWKUNMAXXMXTCK-UHFFFAOYSA-N
XLogP2.01
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid
CID 70154059
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
(2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 70154335
1-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]propan-1-one
CID 177471870
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 55933198
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 4037453
N-[2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 23604903
(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
CID 66671899
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
(2S)-2-(benzenesulfonamido)-N,N-dibenzylpropanamide
CID 41330771
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034927

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid (CID 70154291) is 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid is CN(Cc1ccc(N2CCN(c3ncccn3)CC2)cc1)C(CC(=O)O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid?
The InChIKey is BWKUNMAXXMXTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-29(23(18-24(32)33)28-36(34,35)22-6-3-2-4-7-22)19-20-8-10-21(11-9-20)30-14-16-31(17-15-30)25-26-12-5-13-27-25/h2-13,23,28H,14-19H2,1H3,(H,32,33).
What are the key properties of 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid?
3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid has a molecular weight of 510.62 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-3-[methyl-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 70154291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).