acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H34N4O7S — CID 171322697

IUPACacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC(=O)O.CC(=O)O.CN1[C@@H](CN)CC[C@H]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H26N4O3S.2C2H4O2/c1-20-13(4-5-14(20)11-17)10-16(21)19-9-8-12-2-6-15(7-3-12)24(18,22)23;2*1-2(3)4/h2-3,6-7,13-14H,4-5,8-11,17H2,1H3,(H,19,21)(H2,18,22,23);2*1H3,(H,3,4)/t13-,14+;;/m0../s1
InChIKeyVTOPVASRVOKTRC-WICJZZOFSA-N
MW474.58 g/mol
LogP-0.01
Rot. Bonds7

About acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 171322697) has the molecular formula C20H34N4O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID171322697
Molecular FormulaC20H34N4O7S
Molecular Weight474.58 g/mol
Exact Mass474.21
IUPAC Nameacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC(=O)O.CC(=O)O.CN1[C@@H](CN)CC[C@H]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H26N4O3S.2C2H4O2/c1-20-13(4-5-14(20)11-17)10-16(21)19-9-8-12-2-6-15(7-3-12)24(18,22)23;2*1-2(3)4/h2-3,6-7,13-14H,4-5,8-11,17H2,1H3,(H,19,21)(H2,18,22,23);2*1H3,(H,3,4)/t13-,14+;;/m0../s1
InChIKeyVTOPVASRVOKTRC-WICJZZOFSA-N
XLogP-0.01
TPSA193.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(oxetan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84575707
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
2-piperidin-4-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide;hydrochloride
CID 119673755
2-(oxolan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 60769664
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
3-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 46685647
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002532
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84557592
N'-cyclohexyl-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108942543

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 171322697) is acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is CC(=O)O.CC(=O)O.CN1[C@@H](CN)CC[C@H]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is VTOPVASRVOKTRC-WICJZZOFSA-N. The full InChI is InChI=1S/C16H26N4O3S.2C2H4O2/c1-20-13(4-5-14(20)11-17)10-16(21)19-9-8-12-2-6-15(7-3-12)24(18,22)23;2*1-2(3)4/h2-3,6-7,13-14H,4-5,8-11,17H2,1H3,(H,19,21)(H2,18,22,23);2*1H3,(H,3,4)/t13-,14+;;/m0../s1.
What are the key properties of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 474.58 g/mol, XLogP of -0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 171322697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).