methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate

C27H27N3O5S — CID 21252908

IUPACmethyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate
SMILESCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)OC)cc2)nc1
InChIInChI=1S/C27H27N3O5S/c1-3-8-21-13-18-24(28-19-21)26(31)29-22-14-16-23(17-15-22)36(33,34)30-25(27(32)35-2)12-7-11-20-9-5-4-6-10-20/h4-6,9-10,13-19,25,30H,3,8,12H2,1-2H3,(H,29,31)
InChIKeyVLKFGVZHZJOBDG-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.55
Rot. Bonds9

About methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate

methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate (PubChem CID 21252908) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate
PubChem CID21252908
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Namemethyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate
SMILESCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)OC)cc2)nc1
InChIInChI=1S/C27H27N3O5S/c1-3-8-21-13-18-24(28-19-21)26(31)29-22-14-16-23(17-15-22)36(33,34)30-25(27(32)35-2)12-7-11-20-9-5-4-6-10-20/h4-6,9-10,13-19,25,30H,3,8,12H2,1-2H3,(H,29,31)
InChIKeyVLKFGVZHZJOBDG-UHFFFAOYSA-N
XLogP3.55
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
CID 10552138
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
N-phenyl-5-[2-(4-sulfamoylphenyl)ethylamino]pyridine-2-carboxamide
CID 109193610
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-N-(4-propylphenyl)benzamide
CID 9294142
6-phenoxy-2-[[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]sulfonylamino]hex-4-ynoic acid
CID 21253003
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate?
The IUPAC name of methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate (CID 21252908) is methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate.
What is the SMILES notation for methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate?
The canonical SMILES for methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate is CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)OC)cc2)nc1.
What is the InChIKey of methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate?
The InChIKey is VLKFGVZHZJOBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-3-8-21-13-18-24(28-19-21)26(31)29-22-14-16-23(17-15-22)36(33,34)30-25(27(32)35-2)12-7-11-20-9-5-4-6-10-20/h4-6,9-10,13-19,25,30H,3,8,12H2,1-2H3,(H,29,31).
What are the key properties of methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate?
methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate has a molecular weight of 505.60 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-[[4-[(5-propylpyridine-2-carbonyl)amino]phenyl]sulfonylamino]pent-4-ynoate is sourced from PubChem (CID 21252908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).