3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide

C16H25BrN3O3S+ — CID 9087725

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O3S/c1-2-20-11-3-4-14(20)12-18-16(21)9-10-19-24(22,23)15-7-5-13(17)6-8-15/h5-8,14,19H,2-4,9-12H2,1H3,(H,18,21)/p+1/t14-/m1/s1
InChIKeyAWOYGHKIODPZBU-CQSZACIVSA-O
MW419.37 g/mol
LogP0.30
Rot. Bonds8

About 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide (PubChem CID 9087725) has the molecular formula C16H25BrN3O3S+ and a molecular weight of 419.37 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
PubChem CID9087725
Molecular FormulaC16H25BrN3O3S+
Molecular Weight419.37 g/mol
Exact Mass418.08
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O3S/c1-2-20-11-3-4-14(20)12-18-16(21)9-10-19-24(22,23)15-7-5-13(17)6-8-15/h5-8,14,19H,2-4,9-12H2,1H3,(H,18,21)/p+1/t14-/m1/s1
InChIKeyAWOYGHKIODPZBU-CQSZACIVSA-O
XLogP0.30
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)sulfonylamino]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9403540
3-[(4-bromophenyl)sulfonylamino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431442
3-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 9480766
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]propanamide
CID 108574108
3-[(4-bromophenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]propanamide
CID 4781268
(2R)-2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-N-ethylpropanamide
CID 8751709
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]cyclohexanecarboxamide
CID 108571108
3-[(4-chlorophenyl)sulfonylamino]-N-ethylpropanamide
CID 17225661
3-[(4-bromophenyl)sulfonylamino]-N-(2,4,5-trichlorophenyl)propanamide
CID 17192350
N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
2-[(4-bromophenyl)sulfonylamino]ethylcarbamic acid
CID 68632814
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide (CID 9087725) is 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide is CC[NH+]1CCC[C@@H]1CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The InChIKey is AWOYGHKIODPZBU-CQSZACIVSA-O. The full InChI is InChI=1S/C16H24BrN3O3S/c1-2-20-11-3-4-14(20)12-18-16(21)9-10-19-24(22,23)15-7-5-13(17)6-8-15/h5-8,14,19H,2-4,9-12H2,1H3,(H,18,21)/p+1/t14-/m1/s1.
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide has a molecular weight of 419.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide is sourced from PubChem (CID 9087725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).