ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate

C21H27N5O7S — CID 5238261

IUPACethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N5O7S/c1-5-33-21(27)19-13(2)20(22-14(19)3)15(4)23-24-17-7-6-16(12-18(17)26(28)29)34(30,31)25-8-10-32-11-9-25/h6-7,12,22,24H,5,8-11H2,1-4H3
InChIKeyLPOKGBUOVXKKPQ-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.57
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate (PubChem CID 5238261) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
PubChem CID5238261
Molecular FormulaC21H27N5O7S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Nameethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H27N5O7S/c1-5-33-21(27)19-13(2)20(22-14(19)3)15(4)23-24-17-7-6-16(12-18(17)26(28)29)34(30,31)25-8-10-32-11-9-25/h6-7,12,22,24H,5,8-11H2,1-4H3
InChIKeyLPOKGBUOVXKKPQ-UHFFFAOYSA-N
XLogP2.57
TPSA156.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9142489
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 93057868
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-propylpiperidin-4-ylidene)amino]aniline
CID 3308565
4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3282087
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate (CID 5238261) is ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LPOKGBUOVXKKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-5-33-21(27)19-13(2)20(22-14(19)3)15(4)23-24-17-7-6-16(12-18(17)26(28)29)34(30,31)25-8-10-32-11-9-25/h6-7,12,22,24H,5,8-11H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5238261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).