4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide

C17H28N3O5S+ — CID 166157651

IUPAC4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCC[N+]1(O)CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12,22H,4-8,11H2,1-3H3,(H2-,18,19,21)/p+1/t12-,20?/m1/s1
InChIKeyKCTVEOXFQSVRDI-ZRIYNBNISA-O
MW386.49 g/mol
LogP1.19
Rot. Bonds7

About 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide

4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 166157651) has the molecular formula C17H28N3O5S+ and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID166157651
Molecular FormulaC17H28N3O5S+
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Name4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCC[N+]1(O)CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12,22H,4-8,11H2,1-3H3,(H2-,18,19,21)/p+1/t12-,20?/m1/s1
InChIKeyKCTVEOXFQSVRDI-ZRIYNBNISA-O
XLogP1.19
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
CID 139597368
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
CID 176531935
1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one
CID 158295173
2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide
CID 138398931
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
4-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;4-amino-5-ethylsulfonyl-2-methoxybenzoic acid;(2S)-1,2-diethylpyrrolidine;ethyl acetate;4-methylmorpholine
CID 164980725
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 135213471
2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
CID 155075583

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 166157651) is 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide is CC[N+]1(O)CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.
What is the InChIKey of 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is KCTVEOXFQSVRDI-ZRIYNBNISA-O. The full InChI is InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12,22H,4-8,11H2,1-3H3,(H2-,18,19,21)/p+1/t12-,20?/m1/s1.
What are the key properties of 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 386.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 166157651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).