2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid

C24H21NO4S2 — CID 15484680

IUPAC2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H21NO4S2/c1-30-21-14-10-19(11-15-21)20-12-16-22(17-13-20)31(28,29)25-23(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17,23,25H,9H2,1H3,(H,26,27)
InChIKeyUMBHCIONUFCHIP-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.25
Rot. Bonds7

About 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid

2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid (PubChem CID 15484680) has the molecular formula C24H21NO4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
PubChem CID15484680
Molecular FormulaC24H21NO4S2
Molecular Weight451.57 g/mol
Exact Mass451.09
IUPAC Name2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H21NO4S2/c1-30-21-14-10-19(11-15-21)20-12-16-22(17-13-20)31(28,29)25-23(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17,23,25H,9H2,1H3,(H,26,27)
InChIKeyUMBHCIONUFCHIP-UHFFFAOYSA-N
XLogP4.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 163865049
2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 10814028
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
N-[(1S)-1,4-diphenylbut-3-ynyl]-4-methoxybenzenesulfonamide
CID 134879610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid (CID 15484680) is 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid is CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
The InChIKey is UMBHCIONUFCHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S2/c1-30-21-14-10-19(11-15-21)20-12-16-22(17-13-20)31(28,29)25-23(24(26)27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-17,23,25H,9H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid?
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid has a molecular weight of 451.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 15484680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).