[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium

C19H30N5O4S+ — CID 8767360

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N5O4S/c1-19(2,3)22-18(26)13-24(4)12-17(25)21-14-7-5-8-15(11-14)29(27,28)23-16-9-6-10-20-16/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H,20,23)(H,21,25)(H,22,26)/p+1
InChIKeyKNGAGNRTBNOXNF-UHFFFAOYSA-O
MW424.55 g/mol
LogP-0.47
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 8767360) has the molecular formula C19H30N5O4S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID8767360
Molecular FormulaC19H30N5O4S+
Molecular Weight424.55 g/mol
Exact Mass424.20
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N5O4S/c1-19(2,3)22-18(26)13-24(4)12-17(25)21-14-7-5-8-15(11-14)29(27,28)23-16-9-6-10-20-16/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H,20,23)(H,21,25)(H,22,26)/p+1
InChIKeyKNGAGNRTBNOXNF-UHFFFAOYSA-O
XLogP-0.47
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
CID 4826708
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899296
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 32540620
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium (CID 8767360) is [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is KNGAGNRTBNOXNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N5O4S/c1-19(2,3)22-18(26)13-24(4)12-17(25)21-14-7-5-8-15(11-14)29(27,28)23-16-9-6-10-20-16/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H,20,23)(H,21,25)(H,22,26)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 424.55 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8767360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).