ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H25N3O5S — CID 5179469

IUPACethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNS(=O)(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C19H25N3O5S/c1-6-26-15-8-10-16(11-9-15)28(24,25)22-21-14(5)18-12(3)17(13(4)20-18)19(23)27-7-2/h8-11,20,22H,6-7H2,1-5H3
InChIKeyXDKMYLMFHZEEJM-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.91
Rot. Bonds8

About ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5179469) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5179469
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNS(=O)(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C19H25N3O5S/c1-6-26-15-8-10-16(11-9-15)28(24,25)22-21-14(5)18-12(3)17(13(4)20-18)19(23)27-7-2/h8-11,20,22H,6-7H2,1-5H3
InChIKeyXDKMYLMFHZEEJM-UHFFFAOYSA-N
XLogP2.91
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135679785
4-ethoxy-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]benzenesulfonamide
CID 9078161
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
4-ethoxy-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzenesulfonamide
CID 4279962
4-ethoxy-N-(5-methylhexan-2-ylideneamino)benzenesulfonamide
CID 3450760
3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9391439
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-ethoxybenzenesulfonamide
CID 135683893
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135582607

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5179469) is ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=NNS(=O)(=O)c2ccc(OCC)cc2)c1C.
What is the InChIKey of ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XDKMYLMFHZEEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-6-26-15-8-10-16(11-9-15)28(24,25)22-21-14(5)18-12(3)17(13(4)20-18)19(23)27-7-2/h8-11,20,22H,6-7H2,1-5H3.
What are the key properties of ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5179469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).