2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate

C20H25NO4S — CID 171107666

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15-5-11-18(12-6-15)26(23)24-14-13-16-7-9-17(10-8-16)21-19(22)25-20(2,3)4/h5-12H,13-14H2,1-4H3,(H,21,22)
InChIKeyIKWFZYYLNCATOA-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate (PubChem CID 171107666) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
PubChem CID171107666
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15-5-11-18(12-6-15)26(23)24-14-13-16-7-9-17(10-8-16)21-19(22)25-20(2,3)4/h5-12H,13-14H2,1-4H3,(H,21,22)
InChIKeyIKWFZYYLNCATOA-UHFFFAOYSA-N
XLogP4.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
CID 11860423
4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
CID 87923178
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101182601
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate (CID 171107666) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate?
The InChIKey is IKWFZYYLNCATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-15-5-11-18(12-6-15)26(23)24-14-13-16-7-9-17(10-8-16)21-19(22)25-20(2,3)4/h5-12H,13-14H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate has a molecular weight of 375.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 171107666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).