methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate

C19H23NO4S — CID 59733639

IUPACmethyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate
SMILESCOS(=O)c1cccc(-c2ccc(NC(=O)OC(C)(C)C)cc2C)c1
InChIInChI=1S/C19H23NO4S/c1-13-11-15(20-18(21)24-19(2,3)4)9-10-17(13)14-7-6-8-16(12-14)25(22)23-5/h6-12H,1-5H3,(H,20,21)
InChIKeyZZIFYVOKYRWVGL-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.68
Rot. Bonds4

About methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate

methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate (PubChem CID 59733639) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate
PubChem CID59733639
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate
SMILESCOS(=O)c1cccc(-c2ccc(NC(=O)OC(C)(C)C)cc2C)c1
InChIInChI=1S/C19H23NO4S/c1-13-11-15(20-18(21)24-19(2,3)4)9-10-17(13)14-7-6-8-16(12-14)25(22)23-5/h6-12H,1-5H3,(H,20,21)
InChIKeyZZIFYVOKYRWVGL-UHFFFAOYSA-N
XLogP4.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
CID 164562081
CID 164562081
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228867
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate?
The IUPAC name of methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate (CID 59733639) is methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate.
What is the SMILES notation for methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate?
The canonical SMILES for methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate is COS(=O)c1cccc(-c2ccc(NC(=O)OC(C)(C)C)cc2C)c1.
What is the InChIKey of methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate?
The InChIKey is ZZIFYVOKYRWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13-11-15(20-18(21)24-19(2,3)4)9-10-17(13)14-7-6-8-16(12-14)25(22)23-5/h6-12H,1-5H3,(H,20,21).
What are the key properties of methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate?
methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate has a molecular weight of 361.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzenesulfinate is sourced from PubChem (CID 59733639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).