methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C23H30N3O3S+ — CID 9260898

IUPACmethyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H29N3O3S/c1-25(22-13-6-9-18-8-2-3-12-21(18)22)17-23(27)24-19-10-7-11-20(16-19)30(28,29)26-14-4-5-15-26/h2-3,7-8,10-12,16,22H,4-6,9,13-15,17H2,1H3,(H,24,27)/p+1/t22-/m1/s1
InChIKeySXHIGBWERXWHRK-JOCHJYFZSA-O
MW428.58 g/mol
LogP2.00
Rot. Bonds6

About methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 9260898) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID9260898
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Namemethyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H29N3O3S/c1-25(22-13-6-9-18-8-2-3-12-21(18)22)17-23(27)24-19-10-7-11-20(16-19)30(28,29)26-14-4-5-15-26/h2-3,7-8,10-12,16,22H,4-6,9,13-15,17H2,1H3,(H,24,27)/p+1/t22-/m1/s1
InChIKeySXHIGBWERXWHRK-JOCHJYFZSA-O
XLogP2.00
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-[2-(3-methylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260580
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9035155
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 8712068
2-(2,3-dihydro-1H-inden-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 86955219
2-(2,3-dihydroindol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4783327
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260498
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8829347
ethyl-[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907098

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 9260898) is methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is C[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCc2ccccc21.
What is the InChIKey of methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is SXHIGBWERXWHRK-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-25(22-13-6-9-18-8-2-3-12-21(18)22)17-23(27)24-19-10-7-11-20(16-19)30(28,29)26-14-4-5-15-26/h2-3,7-8,10-12,16,22H,4-6,9,13-15,17H2,1H3,(H,24,27)/p+1/t22-/m1/s1.
What are the key properties of methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 428.58 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 9260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).