methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate

C25H25NO4S — CID 101345783

IUPACmethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S/c1-5-16-26(31(28,29)23-14-10-18(2)11-15-23)24(19(3)25(27)30-4)22-13-12-20-8-6-7-9-21(20)17-22/h5-15,17,24H,1,3,16H2,2,4H3
InChIKeyJBRWDIGUXKMYQY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.80
Rot. Bonds8

About methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate

methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate (PubChem CID 101345783) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
PubChem CID101345783
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S/c1-5-16-26(31(28,29)23-14-10-18(2)11-15-23)24(19(3)25(27)30-4)22-13-12-20-8-6-7-9-21(20)17-22/h5-15,17,24H,1,3,16H2,2,4H3
InChIKeyJBRWDIGUXKMYQY-UHFFFAOYSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166440554
(2R)-N-hydroxy-3-methyl-2-[naphthalen-2-ylsulfonyl(prop-2-enyl)amino]butanamide
CID 58256163
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-(4-methylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100530275
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
CID 11282895
methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
CID 76516738
N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11154460
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate (CID 101345783) is methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate is C=CCN(C(C(=C)C(=O)OC)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The InChIKey is JBRWDIGUXKMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-5-16-26(31(28,29)23-14-10-18(2)11-15-23)24(19(3)25(27)30-4)22-13-12-20-8-6-7-9-21(20)17-22/h5-15,17,24H,1,3,16H2,2,4H3.
What are the key properties of methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate has a molecular weight of 435.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate is sourced from PubChem (CID 101345783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).