2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

C33H31FN4O7S2 — CID 129065059

IUPAC2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESCCN(CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1)CCOC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H31FN4O7S2/c1-3-36(17-16-35-32(39)23-6-14-30(28(20-23)37(41)42)46-26-10-4-22(2)5-11-26)18-19-45-33(40)24-7-15-31(29(21-24)38(43)44)47-27-12-8-25(34)9-13-27/h4-15,20-21H,3,16-19H2,1-2H3,(H,35,39)
InChIKeyKDDSQEKQHVHNSV-UHFFFAOYSA-N
MW678.76 g/mol
LogP7.16
Rot. Bonds15

About 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 129065059) has the molecular formula C33H31FN4O7S2 and a molecular weight of 678.76 g/mol. Its IUPAC name is 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
PubChem CID129065059
Molecular FormulaC33H31FN4O7S2
Molecular Weight678.76 g/mol
Exact Mass678.16
IUPAC Name2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESCCN(CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1)CCOC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H31FN4O7S2/c1-3-36(17-16-35-32(39)23-6-14-30(28(20-23)37(41)42)46-26-10-4-22(2)5-11-26)18-19-45-33(40)24-7-15-31(29(21-24)38(43)44)47-27-12-8-25(34)9-13-27/h4-15,20-21H,3,16-19H2,1-2H3,(H,35,39)
InChIKeyKDDSQEKQHVHNSV-UHFFFAOYSA-N
XLogP7.16
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (CID 129065059) is 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is CCN(CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1)CCOC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is KDDSQEKQHVHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O7S2/c1-3-36(17-16-35-32(39)23-6-14-30(28(20-23)37(41)42)46-26-10-4-22(2)5-11-26)18-19-45-33(40)24-7-15-31(29(21-24)38(43)44)47-27-12-8-25(34)9-13-27/h4-15,20-21H,3,16-19H2,1-2H3,(H,35,39).
What are the key properties of 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 678.76 g/mol, XLogP of 7.16, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]amino]ethyl]amino]ethyl 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 129065059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).