methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate

C27H28N2O5S — CID 102149335

IUPACmethyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](C#Cc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C27H28N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-10,12-17,25-26,28-29H,19H2,1-3H3/t25-,26+/m0/s1
InChIKeyQUAUNDINLORKBQ-IZZNHLLZSA-N
MW492.60 g/mol
LogP3.60
Rot. Bonds9

About methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate

methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate (PubChem CID 102149335) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
PubChem CID102149335
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Namemethyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](C#Cc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C27H28N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-10,12-17,25-26,28-29H,19H2,1-3H3/t25-,26+/m0/s1
InChIKeyQUAUNDINLORKBQ-IZZNHLLZSA-N
XLogP3.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate
CID 102149339
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-(2,2-diphenylethyl)-4-methoxybenzenesulfonamide
CID 25041291
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429
N-[(1S)-1,3-diphenylprop-2-ynyl]-4-methoxybenzenesulfonamide
CID 102410740
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
N-[(2S)-2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 166440574
(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
CID 10840201
N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 33054641

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate?
The IUPAC name of methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate (CID 102149335) is methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate.
What is the SMILES notation for methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate?
The canonical SMILES for methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate is COC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](C#Cc1ccccc1)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate?
The InChIKey is QUAUNDINLORKBQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-10,12-17,25-26,28-29H,19H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate?
methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate has a molecular weight of 492.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate is sourced from PubChem (CID 102149335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).