3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide

C31H32N4O6S — CID 71459448

IUPAC3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32N4O6S/c1-41-28-16-12-24(13-17-28)20-22-34(23-21-30(36)33-38)42(39,40)29-18-14-25(15-19-29)32-31(37)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,38H,20-23H2,1H3,(H,32,37)(H,33,36)
InChIKeyRKHCBMZTQAKPLF-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.19
Rot. Bonds12

About 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide

3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (PubChem CID 71459448) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
PubChem CID71459448
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32N4O6S/c1-41-28-16-12-24(13-17-28)20-22-34(23-21-30(36)33-38)42(39,40)29-18-14-25(15-19-29)32-31(37)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,38H,20-23H2,1H3,(H,32,37)(H,33,36)
InChIKeyRKHCBMZTQAKPLF-UHFFFAOYSA-N
XLogP5.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The IUPAC name of 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (CID 71459448) is 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The canonical SMILES for 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The InChIKey is RKHCBMZTQAKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-41-28-16-12-24(13-17-28)20-22-34(23-21-30(36)33-38)42(39,40)29-18-14-25(15-19-29)32-31(37)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,38H,20-23H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide has a molecular weight of 588.69 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 71459448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).