ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine

C23H37N5O6S — CID 156742319

IUPACethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine
SMILESC/C=C\NC.C=O.CC.CCNCCNC(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1
InChIInChI=1S/C16H20N4O5S.C4H9N.C2H6.CH2O/c1-2-18-8-9-19-15(21)12-5-3-11(4-6-12)13-7-10-20(26(17,24)25)14(13)16(22)23;1-3-4-5-2;2*1-2/h3-7,10,18H,2,8-9H2,1H3,(H,19,21)(H,22,23)(H2,17,24,25);3-5H,1-2H3;1-2H3;1H2/b;4-3-;;
InChIKeyHKIGPBVEXOVFCP-MECAPONASA-N
MW511.65 g/mol
LogP1.82
Rot. Bonds9

About ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine

ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine (PubChem CID 156742319) has the molecular formula C23H37N5O6S and a molecular weight of 511.65 g/mol. Its IUPAC name is ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine.

Molecular Properties

Compound Nameethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine
PubChem CID156742319
Molecular FormulaC23H37N5O6S
Molecular Weight511.65 g/mol
Exact Mass511.25
IUPAC Nameethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine
SMILESC/C=C\NC.C=O.CC.CCNCCNC(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1
InChIInChI=1S/C16H20N4O5S.C4H9N.C2H6.CH2O/c1-2-18-8-9-19-15(21)12-5-3-11(4-6-12)13-7-10-20(26(17,24)25)14(13)16(22)23;1-3-4-5-2;2*1-2/h3-7,10,18H,2,8-9H2,1H3,(H,19,21)(H,22,23)(H2,17,24,25);3-5H,1-2H3;1-2H3;1H2/b;4-3-;;
InChIKeyHKIGPBVEXOVFCP-MECAPONASA-N
XLogP1.82
TPSA172.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid
CID 166591578
1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid
CID 156742295
1-(amino-methylidene-oxo-λ6-sulfanyl)-3-methylpyrrole;ethanamine;3-[4-[methyl-[3-(methylamino)propyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;propane
CID 156742243
4-N-[2-(ethylamino)ethyl]benzene-1,4-dicarboxamide;hydrochloride
CID 119508553
4-(tert-butylsulfamoyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119505424
1-N-[2-(ethylamino)ethyl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide;hydrochloride
CID 119508865
3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate
CID 162457126
4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119507253
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119504648
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
N-ethylbutan-1-amine;N-propyl-4-sulfamoylbenzamide
CID 68609461
N-[2-(ethylamino)ethyl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 119508201

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine?
The IUPAC name of ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine (CID 156742319) is ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine.
What is the SMILES notation for ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine?
The canonical SMILES for ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine is C/C=C\NC.C=O.CC.CCNCCNC(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cc1.
What is the InChIKey of ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine?
The InChIKey is HKIGPBVEXOVFCP-MECAPONASA-N. The full InChI is InChI=1S/C16H20N4O5S.C4H9N.C2H6.CH2O/c1-2-18-8-9-19-15(21)12-5-3-11(4-6-12)13-7-10-20(26(17,24)25)14(13)16(22)23;1-3-4-5-2;2*1-2/h3-7,10,18H,2,8-9H2,1H3,(H,19,21)(H,22,23)(H2,17,24,25);3-5H,1-2H3;1-2H3;1H2/b;4-3-;;.
What are the key properties of ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine?
ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine has a molecular weight of 511.65 g/mol, XLogP of 1.82, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[2-(ethylamino)ethylcarbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid;formaldehyde;(Z)-N-methylprop-1-en-1-amine is sourced from PubChem (CID 156742319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).