4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide

C29H35N5O3S — CID 25031365

IUPAC4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)cc1
InChIInChI=1S/C29H35N5O3S/c30-16-13-21-14-17-34(18-15-21)29(35)27(19-22-9-11-24(12-10-22)28(31)32)33-38(36,37)26-8-4-7-25(20-26)23-5-2-1-3-6-23/h1-12,20-21,27,33H,13-19,30H2,(H3,31,32)
InChIKeyYZFDLRHYTDGKJN-UHFFFAOYSA-N
MW533.70 g/mol
LogP3.11
Rot. Bonds10

About 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide

4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide (PubChem CID 25031365) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
PubChem CID25031365
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)cc1
InChIInChI=1S/C29H35N5O3S/c30-16-13-21-14-17-34(18-15-21)29(35)27(19-22-9-11-24(12-10-22)28(31)32)33-38(36,37)26-8-4-7-25(20-26)23-5-2-1-3-6-23/h1-12,20-21,27,33H,13-19,30H2,(H3,31,32)
InChIKeyYZFDLRHYTDGKJN-UHFFFAOYSA-N
XLogP3.11
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide
CID 71495868
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
CID 123335344
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane
CID 72837060
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(3-fluorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
CID 123832242
N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide
CID 11628768
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide (CID 25031365) is 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)cc1.
What is the InChIKey of 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide?
The InChIKey is YZFDLRHYTDGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c30-16-13-21-14-17-34(18-15-21)29(35)27(19-22-9-11-24(12-10-22)28(31)32)33-38(36,37)26-8-4-7-25(20-26)23-5-2-1-3-6-23/h1-12,20-21,27,33H,13-19,30H2,(H3,31,32).
What are the key properties of 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide?
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide has a molecular weight of 533.70 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 25031365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).