[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate

C25H23NO6S — CID 21252976

IUPAC[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCOOC(=O)CCC#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO6S/c1-30-23-15-11-21(12-16-23)22-13-17-24(18-14-22)33(28,29)26-19-31-32-25(27)10-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-18,26H,6,10,19H2,1H3
InChIKeyZKXJHKGORXXBKK-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.90
Rot. Bonds9

About [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate

[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate (PubChem CID 21252976) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate.

Molecular Properties

Compound Name[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate
PubChem CID21252976
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Name[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCOOC(=O)CCC#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO6S/c1-30-23-15-11-21(12-16-23)22-13-17-24(18-14-22)33(28,29)26-19-31-32-25(27)10-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-18,26H,6,10,19H2,1H3
InChIKeyZKXJHKGORXXBKK-UHFFFAOYSA-N
XLogP3.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
CID 10840201
N-[(1S)-1,4-diphenylbut-3-ynyl]-4-methoxybenzenesulfonamide
CID 134879610
methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
CID 102149335
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 101430964
4-[4-(benzylsulfamoyl)phenyl]-N-(4-methoxyphenyl)benzamide
CID 46385858
4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
CID 57381830

Frequently Asked Questions

What is the IUPAC name of [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate?
The IUPAC name of [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate (CID 21252976) is [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate.
What is the SMILES notation for [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate?
The canonical SMILES for [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate is COc1ccc(-c2ccc(S(=O)(=O)NCOOC(=O)CCC#Cc3ccccc3)cc2)cc1.
What is the InChIKey of [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate?
The InChIKey is ZKXJHKGORXXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-30-23-15-11-21(12-16-23)22-13-17-24(18-14-22)33(28,29)26-19-31-32-25(27)10-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-18,26H,6,10,19H2,1H3.
What are the key properties of [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate?
[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate has a molecular weight of 465.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate is sourced from PubChem (CID 21252976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).