methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

C24H23ClN2O3S — CID 170241514

IUPACmethyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(NS(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C24H23ClN2O3S/c1-4-15-27(17(2)16-24(28)30-3)23-14-13-22(20-7-5-6-8-21(20)23)26-31(29)19-11-9-18(25)10-12-19/h1,5-14,17,26H,15-16H2,2-3H3/t17-,31?/m0/s1
InChIKeySQVGBUDBTKAEQL-AUBGMPCYSA-N
MW454.98 g/mol
LogP5.02
Rot. Bonds8

About methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (PubChem CID 170241514) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
PubChem CID170241514
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Namemethyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(NS(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C24H23ClN2O3S/c1-4-15-27(17(2)16-24(28)30-3)23-14-13-22(20-7-5-6-8-21(20)23)26-31(29)19-11-9-18(25)10-12-19/h1,5-14,17,26H,15-16H2,2-3H3/t17-,31?/m0/s1
InChIKeySQVGBUDBTKAEQL-AUBGMPCYSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999075
methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999243
methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241949
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
CID 175024240
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
methyl 3-[1-(2-chlorophenyl)ethyl-methylamino]butanoate
CID 62978673
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167611625
methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
CID 164842876
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
dipotassium;sodium;1-(bromomethyl)-3-methylbenzene;hydride;methyl (3S)-3-[(3-methylphenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]amino]butanoate;oxido formate;iodide
CID 167540500

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The IUPAC name of methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (CID 170241514) is methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The canonical SMILES for methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is C#CCN(c1ccc(NS(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The InChIKey is SQVGBUDBTKAEQL-AUBGMPCYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-4-15-27(17(2)16-24(28)30-3)23-14-13-22(20-7-5-6-8-21(20)23)26-31(29)19-11-9-18(25)10-12-19/h1,5-14,17,26H,15-16H2,2-3H3/t17-,31?/m0/s1.
What are the key properties of methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate has a molecular weight of 454.98 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is sourced from PubChem (CID 170241514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).