methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium

C23H32N3O3S+ — CID 9028589

IUPACmethyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)20-8-6-19(7-9-20)16-25(3)17-23(27)24-21-10-12-22(13-11-21)30(28,29)26-14-4-5-15-26/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/p+1
InChIKeyIFFZGUUSPZDWKD-UHFFFAOYSA-O
MW430.59 g/mol
LogP2.25
Rot. Bonds8

About methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium

methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028589) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028589
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Namemethyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)20-8-6-19(7-9-20)16-25(3)17-23(27)24-21-10-12-22(13-11-21)30(28,29)26-14-4-5-15-26/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/p+1
InChIKeyIFFZGUUSPZDWKD-UHFFFAOYSA-O
XLogP2.25
TPSA70.92 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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 8901136
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028860
N-(4-piperidin-1-ylsulfonylphenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987992
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 25332078
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
2-(3,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425143
2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028589) is methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is IFFZGUUSPZDWKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18(2)20-8-6-19(7-9-20)16-25(3)17-23(27)24-21-10-12-22(13-11-21)30(28,29)26-14-4-5-15-26/h6-13,18H,4-5,14-17H2,1-3H3,(H,24,27)/p+1.
What are the key properties of methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium?
methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 430.59 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).