(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide

C13H20N3O3S+ — CID 9274937

IUPAC(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[NH+]1CCCC1
InChIInChI=1S/C13H19N3O3S/c1-10(16-7-2-3-8-16)13(17)15-11-5-4-6-12(9-11)20(14,18)19/h4-6,9-10H,2-3,7-8H2,1H3,(H,15,17)(H2,14,18,19)/p+1/t10-/m0/s1
InChIKeyHVKKBXUFXVMXLU-JTQLQIEISA-O
MW298.39 g/mol
LogP-0.66
Rot. Bonds4

About (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide

(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide (PubChem CID 9274937) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
PubChem CID9274937
Molecular FormulaC13H20N3O3S+
Molecular Weight298.39 g/mol
Exact Mass298.12
IUPAC Name(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[NH+]1CCCC1
InChIInChI=1S/C13H19N3O3S/c1-10(16-7-2-3-8-16)13(17)15-11-5-4-6-12(9-11)20(14,18)19/h4-6,9-10H,2-3,7-8H2,1H3,(H,15,17)(H2,14,18,19)/p+1/t10-/m0/s1
InChIKeyHVKKBXUFXVMXLU-JTQLQIEISA-O
XLogP-0.66
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274940
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-2-(azepan-1-yl)-N-(3-sulfamoylphenyl)propanamide
CID 41023511
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
2-pyrazol-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 61067736
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008
2-[methyl(naphthalen-2-yl)amino]-N-(3-sulfamoylphenyl)propanamide
CID 78818809
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
(2S)-2-[[(1R)-1-phenylethyl]amino]-N-(3-sulfamoylphenyl)propanamide
CID 41074647
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2S)-2-amino-N-(3-sulfamoylphenyl)hexanamide
CID 107143839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide (CID 9274937) is (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide is C[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[NH+]1CCCC1.
What is the InChIKey of (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is HVKKBXUFXVMXLU-JTQLQIEISA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-10(16-7-2-3-8-16)13(17)15-11-5-4-6-12(9-11)20(14,18)19/h4-6,9-10H,2-3,7-8H2,1H3,(H,15,17)(H2,14,18,19)/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide?
(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 298.39 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 9274937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).