methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate

C27H29N3O6S — CID 173250673

IUPACmethyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate
SMILESCOC(=O)c1c(Cc2cccnc2)c(C=CC(=O)N(C)C)c(N)c(C)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O6S/c1-17-25(28)21(12-13-23(31)30(2)3)22(15-18-7-6-14-29-16-18)24(27(32)36-5)26(17)37(33,34)20-10-8-19(35-4)9-11-20/h6-14,16H,15,28H2,1-5H3
InChIKeyUJILRRFGACCHGC-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.29
Rot. Bonds8

About methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate

methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate (PubChem CID 173250673) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate
PubChem CID173250673
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Namemethyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate
SMILESCOC(=O)c1c(Cc2cccnc2)c(C=CC(=O)N(C)C)c(N)c(C)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O6S/c1-17-25(28)21(12-13-23(31)30(2)3)22(15-18-7-6-14-29-16-18)24(27(32)36-5)26(17)37(33,34)20-10-8-19(35-4)9-11-20/h6-14,16H,15,28H2,1-5H3
InChIKeyUJILRRFGACCHGC-UHFFFAOYSA-N
XLogP3.29
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
CID 70053888
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
CID 115327961
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172
tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
CID 142641471
3-pyridin-3-ylpropyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 166189696

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate?
The IUPAC name of methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate (CID 173250673) is methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate?
The canonical SMILES for methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate is COC(=O)c1c(Cc2cccnc2)c(C=CC(=O)N(C)C)c(N)c(C)c1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate?
The InChIKey is UJILRRFGACCHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-17-25(28)21(12-13-23(31)30(2)3)22(15-18-7-6-14-29-16-18)24(27(32)36-5)26(17)37(33,34)20-10-8-19(35-4)9-11-20/h6-14,16H,15,28H2,1-5H3.
What are the key properties of methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate?
methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate has a molecular weight of 523.61 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate is sourced from PubChem (CID 173250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).