N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide

C54H58N6O10S — CID 52921506

IUPACN-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide
SMILESO=c1c(OCc2ccccc2)cccn1CCCN(CCCN(CCCn1cccc(OCc2ccccc2)c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCn1cccc(OCc2ccccc2)c1=O
InChIInChI=1S/C54H58N6O10S/c61-52-49(68-41-44-17-4-1-5-18-44)23-10-33-56(52)36-13-30-55(31-14-37-57-34-11-24-50(53(57)62)69-42-45-19-6-2-7-20-45)32-15-39-59(71(66,67)48-28-26-47(27-29-48)60(64)65)40-16-38-58-35-12-25-51(54(58)63)70-43-46-21-8-3-9-22-46/h1-12,17-29,33-35H,13-16,30-32,36-43H2
InChIKeyLMECZFZKJDQRMI-UHFFFAOYSA-N
MW983.16 g/mol
LogP7.77
Rot. Bonds28

About N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide

N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide (PubChem CID 52921506) has the molecular formula C54H58N6O10S and a molecular weight of 983.16 g/mol. Its IUPAC name is N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide
PubChem CID52921506
Molecular FormulaC54H58N6O10S
Molecular Weight983.16 g/mol
Exact Mass982.39
IUPAC NameN-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide
SMILESO=c1c(OCc2ccccc2)cccn1CCCN(CCCN(CCCn1cccc(OCc2ccccc2)c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCn1cccc(OCc2ccccc2)c1=O
InChIInChI=1S/C54H58N6O10S/c61-52-49(68-41-44-17-4-1-5-18-44)23-10-33-56(52)36-13-30-55(31-14-37-57-34-11-24-50(53(57)62)69-42-45-19-6-2-7-20-45)32-15-39-59(71(66,67)48-28-26-47(27-29-48)60(64)65)40-16-38-58-35-12-25-51(54(58)63)70-43-46-21-8-3-9-22-46/h1-12,17-29,33-35H,13-16,30-32,36-43H2
InChIKeyLMECZFZKJDQRMI-UHFFFAOYSA-N
XLogP7.77
TPSA177.45 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.16
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide?
The IUPAC name of N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide (CID 52921506) is N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide is O=c1c(OCc2ccccc2)cccn1CCCN(CCCN(CCCn1cccc(OCc2ccccc2)c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCn1cccc(OCc2ccccc2)c1=O.
What is the InChIKey of N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide?
The InChIKey is LMECZFZKJDQRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N6O10S/c61-52-49(68-41-44-17-4-1-5-18-44)23-10-33-56(52)36-13-30-55(31-14-37-57-34-11-24-50(53(57)62)69-42-45-19-6-2-7-20-45)32-15-39-59(71(66,67)48-28-26-47(27-29-48)60(64)65)40-16-38-58-35-12-25-51(54(58)63)70-43-46-21-8-3-9-22-46/h1-12,17-29,33-35H,13-16,30-32,36-43H2.
What are the key properties of N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide?
N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide has a molecular weight of 983.16 g/mol, XLogP of 7.77, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide is sourced from PubChem (CID 52921506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).