[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium

C23H32N3O3S+ — CID 9131656

IUPAC[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)23(19-9-5-3-6-10-19)24-17-22(27)25-20-11-13-21(14-12-20)30(28,29)26-15-7-4-8-16-26/h3,5-6,9-14,18,23-24H,4,7-8,15-17H2,1-2H3,(H,25,27)/p+1/t23-/m0/s1
InChIKeyFAMZAPCVOPPHMP-QHCPKHFHSA-O
MW430.59 g/mol
LogP2.76
Rot. Bonds8

About [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium

[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium (PubChem CID 9131656) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
PubChem CID9131656
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)23(19-9-5-3-6-10-19)24-17-22(27)25-20-11-13-21(14-12-20)30(28,29)26-15-7-4-8-16-26/h3,5-6,9-14,18,23-24H,4,7-8,15-17H2,1-2H3,(H,25,27)/p+1/t23-/m0/s1
InChIKeyFAMZAPCVOPPHMP-QHCPKHFHSA-O
XLogP2.76
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9306864
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-2-phenylacetamide
CID 2210421
2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
CID 2997890
[(1R)-2-methyl-1-phenylpropyl]-[2-(3-methylsulfonylanilino)-2-oxoethyl]azanium
CID 9133093
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
cyclopentyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 6971323
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 8901136
2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The IUPAC name of [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium (CID 9131656) is [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium.
What is the SMILES notation for [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The canonical SMILES for [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium is CC(C)[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The InChIKey is FAMZAPCVOPPHMP-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18(2)23(19-9-5-3-6-10-19)24-17-22(27)25-20-11-13-21(14-12-20)30(28,29)26-15-7-4-8-16-26/h3,5-6,9-14,18,23-24H,4,7-8,15-17H2,1-2H3,(H,25,27)/p+1/t23-/m0/s1.
What are the key properties of [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium has a molecular weight of 430.59 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium is sourced from PubChem (CID 9131656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).