N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide

C21H27NO5S — CID 10250722

IUPACN-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1
InChIInChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23)
InChIKeyPPHAWIZVVUURJO-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.39
Rot. Bonds10

About N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide

N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide (PubChem CID 10250722) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide.

Molecular Properties

Compound NameN-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide
PubChem CID10250722
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1
InChIInChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23)
InChIKeyPPHAWIZVVUURJO-UHFFFAOYSA-N
XLogP3.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide?
The IUPAC name of N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide (CID 10250722) is N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide.
What is the SMILES notation for N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide?
The canonical SMILES for N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide is COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide?
The InChIKey is PPHAWIZVVUURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23).
What are the key properties of N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide?
N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide has a molecular weight of 405.52 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2-methyl-7-phenylheptanamide is sourced from PubChem (CID 10250722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).