2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

C19H30N3O4S+ — CID 9050303

IUPAC2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC[NH+]1CCCC1
InChIInChI=1S/C19H29N3O4S/c1-16-5-6-17(27(24,25)22-11-13-26-14-12-22)15-18(16)19(23)20-7-4-10-21-8-2-3-9-21/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)/p+1
InChIKeyHKUTYSOWFUAXDV-UHFFFAOYSA-O
MW396.53 g/mol
LogP-0.19
Rot. Bonds7

About 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide

2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (PubChem CID 9050303) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
PubChem CID9050303
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC[NH+]1CCCC1
InChIInChI=1S/C19H29N3O4S/c1-16-5-6-17(27(24,25)22-11-13-26-14-12-22)15-18(16)19(23)20-7-4-10-21-8-2-3-9-21/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)/p+1
InChIKeyHKUTYSOWFUAXDV-UHFFFAOYSA-O
XLogP-0.19
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55573535
2-methyl-5-morpholin-4-ylsulfonyl-N-(3-propan-2-yloxypropyl)benzamide
CID 26861417
2-methyl-N-[3-(2-methylpropoxy)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 8928626
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 6471941
2-methyl-5-morpholin-4-ylsulfonyl-N-(2-pyridin-3-ylethyl)benzamide
CID 55555141
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
2-chloro-5-morpholin-4-ylsulfonyl-N-(4-phenylbutyl)benzamide
CID 17484284
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The IUPAC name of 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide (CID 9050303) is 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide.
What is the SMILES notation for 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The canonical SMILES for 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC[NH+]1CCCC1.
What is the InChIKey of 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
The InChIKey is HKUTYSOWFUAXDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-16-5-6-17(27(24,25)22-11-13-26-14-12-22)15-18(16)19(23)20-7-4-10-21-8-2-3-9-21/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)/p+1.
What are the key properties of 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide?
2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide has a molecular weight of 396.53 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide is sourced from PubChem (CID 9050303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).