4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid

C18H22N4O5S — CID 9027332

IUPAC4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
SMILESC/C(=N/NC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C18H22N4O5S/c1-13(20-21-18(25)16-5-3-11-19-16)14-7-9-15(10-8-14)28(26,27)22(2)12-4-6-17(23)24/h3,5,7-11,19H,4,6,12H2,1-2H3,(H,21,25)(H,23,24)/b20-13-
InChIKeyVKAYOXQFFVSYQU-MOSHPQCFSA-N
MW406.46 g/mol
LogP1.65
Rot. Bonds9

About 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid

4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 9027332) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
PubChem CID9027332
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
SMILESC/C(=N/NC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C18H22N4O5S/c1-13(20-21-18(25)16-5-3-11-19-16)14-7-9-15(10-8-14)28(26,27)22(2)12-4-6-17(23)24/h3,5,7-11,19H,4,6,12H2,1-2H3,(H,21,25)(H,23,24)/b20-13-
InChIKeyVKAYOXQFFVSYQU-MOSHPQCFSA-N
XLogP1.65
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026979
4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
CID 27718147
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026582
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
CID 8872528
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
CID 146089936
N-[(Z)-1-(4-fluorophenyl)pentylideneamino]-1H-pyrrole-2-carboxamide
CID 9026554
4-acetyl-N-methyl-N-[4-(2-methyl-2-phenylhydrazinyl)-4-oxobutyl]benzenesulfonamide
CID 18121131
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-benzylbutanamide
CID 40695620

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid (CID 9027332) is 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid is C/C(=N/NC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is VKAYOXQFFVSYQU-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-13(20-21-18(25)16-5-3-11-19-16)14-7-9-15(10-8-14)28(26,27)22(2)12-4-6-17(23)24/h3,5,7-11,19H,4,6,12H2,1-2H3,(H,21,25)(H,23,24)/b20-13-.
What are the key properties of 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 406.46 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 9027332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).