3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide

C26H36N4O4S — CID 4713358

IUPAC3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C26H36N4O4S/c1-16-9-11-30(12-10-16)26(31)22(15-20-7-6-8-21(14-20)25(27)28)29-35(32,33)24-17(2)13-23(34-5)18(3)19(24)4/h6-8,13-14,16,22,29H,9-12,15H2,1-5H3,(H3,27,28)
InChIKeyXASLMEPRPDINAK-UHFFFAOYSA-N
MW500.67 g/mol
LogP3.05
Rot. Bonds8

About 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide

3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide (PubChem CID 4713358) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
PubChem CID4713358
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C26H36N4O4S/c1-16-9-11-30(12-10-16)26(31)22(15-20-7-6-8-21(14-20)25(27)28)29-35(32,33)24-17(2)13-23(34-5)18(3)19(24)4/h6-8,13-14,16,22,29H,9-12,15H2,1-5H3,(H3,27,28)
InChIKeyXASLMEPRPDINAK-UHFFFAOYSA-N
XLogP3.05
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.05
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

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
CID 54582853
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
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
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
CID 130239180
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797
1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 4713415
3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960
3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143189

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide (CID 4713358) is 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is XASLMEPRPDINAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-16-9-11-30(12-10-16)26(31)22(15-20-7-6-8-21(14-20)25(27)28)29-35(32,33)24-17(2)13-23(34-5)18(3)19(24)4/h6-8,13-14,16,22,29H,9-12,15H2,1-5H3,(H3,27,28).
What are the key properties of 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide?
3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 500.67 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 4713358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).