N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

C18H27N4O4S+ — CID 8899296

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@H]1C[NH+](CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O4S/c1-13-10-22(11-14(2)26-13)12-18(23)20-15-5-3-6-16(9-15)27(24,25)21-17-7-4-8-19-17/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3,(H,19,21)(H,20,23)/p+1/t13-,14-/m0/s1
InChIKeyVXJLPKSDVDTUGN-KBPBESRZSA-O
MW395.51 g/mol
LogP-0.21
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (PubChem CID 8899296) has the molecular formula C18H27N4O4S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
PubChem CID8899296
Molecular FormulaC18H27N4O4S+
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@H]1C[NH+](CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O4S/c1-13-10-22(11-14(2)26-13)12-18(23)20-15-5-3-6-16(9-15)27(24,25)21-17-7-4-8-19-17/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3,(H,19,21)(H,20,23)/p+1/t13-,14-/m0/s1
InChIKeyVXJLPKSDVDTUGN-KBPBESRZSA-O
XLogP-0.21
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 11940402
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]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 18208046
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-(3-methylmorpholin-4-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55629662
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
N-(3,4-dichlorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2653002
N-(3-cyanophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899697

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (CID 8899296) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is C[C@H]1C[NH+](CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)C[C@H](C)O1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The InChIKey is VXJLPKSDVDTUGN-KBPBESRZSA-O. The full InChI is InChI=1S/C18H26N4O4S/c1-13-10-22(11-14(2)26-13)12-18(23)20-15-5-3-6-16(9-15)27(24,25)21-17-7-4-8-19-17/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3,(H,19,21)(H,20,23)/p+1/t13-,14-/m0/s1.
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide has a molecular weight of 395.51 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is sourced from PubChem (CID 8899296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).