(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide

C28H41N3O4S — CID 54582853

IUPAC(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCC(C)CC2)c(C)c1C
InChIInChI=1S/C28H41N3O4S/c1-20-12-16-31(17-13-20)15-9-14-29-28(32)25(19-24-10-7-6-8-11-24)30-36(33,34)27-21(2)18-26(35-5)22(3)23(27)4/h6-8,10-11,18,20,25,30H,9,12-17,19H2,1-5H3,(H,29,32)/t25-/m0/s1
InChIKeyWQFRKAUIFBSTDZ-VWLOTQADSA-N
MW515.72 g/mol
LogP3.75
Rot. Bonds11

About (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide (PubChem CID 54582853) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
PubChem CID54582853
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCC(C)CC2)c(C)c1C
InChIInChI=1S/C28H41N3O4S/c1-20-12-16-31(17-13-20)15-9-14-29-28(32)25(19-24-10-7-6-8-11-24)30-36(33,34)27-21(2)18-26(35-5)22(3)23(27)4/h6-8,10-11,18,20,25,30H,9,12-17,19H2,1-5H3,(H,29,32)/t25-/m0/s1
InChIKeyWQFRKAUIFBSTDZ-VWLOTQADSA-N
XLogP3.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 54580270
(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 54581243
3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 4713358
(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042
N-[1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46523666
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 28542046
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
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
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
CID 21092277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide (CID 54582853) is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCC(C)CC2)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide?
The InChIKey is WQFRKAUIFBSTDZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-20-12-16-31(17-13-20)15-9-14-29-28(32)25(19-24-10-7-6-8-11-24)30-36(33,34)27-21(2)18-26(35-5)22(3)23(27)4/h6-8,10-11,18,20,25,30H,9,12-17,19H2,1-5H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide?
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 515.72 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 54582853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).