ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate

C26H36N2O7S2 — CID 139712746

IUPACethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C(=O)OCC)sc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H36N2O7S2/c1-3-5-6-7-8-9-10-11-12-13-18-37(33,34)21-16-14-20(15-17-21)24(29)27-22-19-23(26(30)35-4-2)36-25(22)28(31)32/h14-17,19H,3-13,18H2,1-2H3,(H,27,29)
InChIKeyRJULBDDCRKQWDU-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.78
Rot. Bonds17

About ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate

ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate (PubChem CID 139712746) has the molecular formula C26H36N2O7S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate
PubChem CID139712746
Molecular FormulaC26H36N2O7S2
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Nameethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C(=O)OCC)sc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H36N2O7S2/c1-3-5-6-7-8-9-10-11-12-13-18-37(33,34)21-16-14-20(15-17-21)24(29)27-22-19-23(26(30)35-4-2)36-25(22)28(31)32/h14-17,19H,3-13,18H2,1-2H3,(H,27,29)
InChIKeyRJULBDDCRKQWDU-UHFFFAOYSA-N
XLogP6.78
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-(ethylamino)-3-[(4-nitrobenzoyl)amino]benzoate
CID 71902522
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide
CID 159724646
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 537254
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
CID 154984011
ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate?
The IUPAC name of ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate (CID 139712746) is ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate is CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)Nc2cc(C(=O)OCC)sc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate?
The InChIKey is RJULBDDCRKQWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S2/c1-3-5-6-7-8-9-10-11-12-13-18-37(33,34)21-16-14-20(15-17-21)24(29)27-22-19-23(26(30)35-4-2)36-25(22)28(31)32/h14-17,19H,3-13,18H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate?
ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-dodecylsulfonylbenzoyl)amino]-5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 139712746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).