3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

C29H33Cl2N5O3S — CID 50939649

IUPAC3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
InChIKeyZLCINVZAICQINL-MHZLTWQESA-N
MW602.59 g/mol
LogP4.42
Rot. Bonds10

About 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 50939649) has the molecular formula C29H33Cl2N5O3S and a molecular weight of 602.59 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID50939649
Molecular FormulaC29H33Cl2N5O3S
Molecular Weight602.59 g/mol
Exact Mass601.17
IUPAC Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
InChIKeyZLCINVZAICQINL-MHZLTWQESA-N
XLogP4.42
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (CID 50939649) is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is ZLCINVZAICQINL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 602.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 50939649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).