3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

C28H35N7O3S — CID 59603780

IUPAC3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C28H35N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-8,15,17-19,25,34H,9-14,16,29H2,(H2,30,33)(H3,31,32)
InChIKeyYXXOMQLSCCTIBA-UHFFFAOYSA-N
MW549.70 g/mol
LogP2.09
Rot. Bonds10

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 59603780) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID59603780
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C28H35N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-8,15,17-19,25,34H,9-14,16,29H2,(H2,30,33)(H3,31,32)
InChIKeyYXXOMQLSCCTIBA-UHFFFAOYSA-N
XLogP2.09
TPSA181.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

Sulfonamidopyrrolidinone 3e
CID 10671210
Sulfonamidopyrrolidinone 3f
CID 10765919
4-(4-{[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl}phenyl)-1-methylpyridin-1-ium
CID 10555769
3-Amidinophenylalanine deriv., 55
CID 11699903
1-[5-(4-Benzylpiperidin-1-yl)sulfonylpyridin-2-yl]piperidine-4-carboxamide
CID 4877575
6-amino-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-sulfonamide
CID 10289373
2-oxo-N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 16194458
3-[(S)-3-(1-Amino-isoquinoline-6-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883539
3-{(S)-3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-[3-(2-methyl-pyrimidin-4-yl)-benzenesulfonylamino]-3-oxo-propyl}-benzamidine
CID 44569300
US8569313, Inhibitor 10
CID 44569889
US8569313, Inhibitor 11
CID 44569890
N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide
CID 56954306

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (CID 59603780) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is YXXOMQLSCCTIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-8,15,17-19,25,34H,9-14,16,29H2,(H2,30,33)(H3,31,32).
What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 549.70 g/mol, XLogP of 2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(6-amino-3-pyridinyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 59603780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).