3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide

C24H27N5O3S — CID 57303460

IUPAC3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27N5O3S/c25-23(26)19-9-4-7-17(15-19)16-20(24(30)29-13-2-1-3-14-29)28-33(31,32)21-11-5-8-18-10-6-12-27-22(18)21/h4-12,15,20,28H,1-3,13-14,16H2,(H3,25,26)/t20-/m0/s1
InChIKeyBORZQULABAVKAW-FQEVSTJZSA-N
MW465.58 g/mol
LogP2.42
Rot. Bonds7

About 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide

3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide (PubChem CID 57303460) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide
PubChem CID57303460
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27N5O3S/c25-23(26)19-9-4-7-17(15-19)16-20(24(30)29-13-2-1-3-14-29)28-33(31,32)21-11-5-8-18-10-6-12-27-22(18)21/h4-12,15,20,28H,1-3,13-14,16H2,(H3,25,26)/t20-/m0/s1
InChIKeyBORZQULABAVKAW-FQEVSTJZSA-N
XLogP2.42
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.42
H-Bond Donors ≤ 53
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-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]quinoline-8-sulfonamide
CID 20950520
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
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 4713415
1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide
CID 100942200
1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
CID 25032202
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide
CID 11607226

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide (CID 57303460) is 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)N2CCCCC2)c1.
What is the InChIKey of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide?
The InChIKey is BORZQULABAVKAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O3S/c25-23(26)19-9-4-7-17(15-19)16-20(24(30)29-13-2-1-3-14-29)28-33(31,32)21-11-5-8-18-10-6-12-27-22(18)21/h4-12,15,20,28H,1-3,13-14,16H2,(H3,25,26)/t20-/m0/s1.
What are the key properties of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide?
3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide has a molecular weight of 465.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide is sourced from PubChem (CID 57303460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).