1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene

C29H33N2O5S- — CID 91806295

IUPAC1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene
SMILESCC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(CC(=O)Nc3ccccc3)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C29H34N2O5S/c1-20(2)27(28(33)36-29(3,4)5)31(37(34)35)25-17-15-23(16-18-25)22-13-11-21(12-14-22)19-26(32)30-24-9-7-6-8-10-24/h6-18,20,27H,19H2,1-5H3,(H,30,32)(H,34,35)/p-1
InChIKeyIWZJSKTYXUIJSF-UHFFFAOYSA-M
MW521.66 g/mol
LogP5.50
Rot. Bonds9

About 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene

1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene (PubChem CID 91806295) has the molecular formula C29H33N2O5S- and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene.

Molecular Properties

Compound Name1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene
PubChem CID91806295
Molecular FormulaC29H33N2O5S-
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene
SMILESCC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(CC(=O)Nc3ccccc3)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C29H34N2O5S/c1-20(2)27(28(33)36-29(3,4)5)31(37(34)35)25-17-15-23(16-18-25)22-13-11-21(12-14-22)19-26(32)30-24-9-7-6-8-10-24/h6-18,20,27H,19H2,1-5H3,(H,30,32)(H,34,35)/p-1
InChIKeyIWZJSKTYXUIJSF-UHFFFAOYSA-M
XLogP5.50
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran
CID 91319185
1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene
CID 90882601
1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
CID 91805778
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene
CID 67110069
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
CID 175104747
3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
CID 67110804
1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate
CID 91226442
N-(4-hydroxyphenyl)-2-(4-phenylphenyl)acetamide
CID 71422853
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
CID 167054921
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-phenylacetamide
CID 21043279

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene?
The IUPAC name of 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene (CID 91806295) is 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene.
What is the SMILES notation for 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene?
The canonical SMILES for 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene is CC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(CC(=O)Nc3ccccc3)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene?
The InChIKey is IWZJSKTYXUIJSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34N2O5S/c1-20(2)27(28(33)36-29(3,4)5)31(37(34)35)25-17-15-23(16-18-25)22-13-11-21(12-14-22)19-26(32)30-24-9-7-6-8-10-24/h6-18,20,27H,19H2,1-5H3,(H,30,32)(H,34,35)/p-1.
What are the key properties of 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene?
1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene has a molecular weight of 521.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene is sourced from PubChem (CID 91806295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).