tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate

C23H29BrN2O5S — CID 143499448

IUPACtert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)OCCc2ccc(Br)cc2)ccc1S(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29BrN2O5S/c1-23(2,3)31-22(28)26(4)15-17-14-19(10-11-20(17)32(5)29)25-21(27)30-13-12-16-6-8-18(24)9-7-16/h6-11,14H,12-13,15H2,1-5H3,(H,25,27)
InChIKeyGKZSPQVOIRFLLC-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate (PubChem CID 143499448) has the molecular formula C23H29BrN2O5S and a molecular weight of 525.47 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
PubChem CID143499448
Molecular FormulaC23H29BrN2O5S
Molecular Weight525.47 g/mol
Exact Mass524.10
IUPAC Nametert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)OCCc2ccc(Br)cc2)ccc1S(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29BrN2O5S/c1-23(2,3)31-22(28)26(4)15-17-14-19(10-11-20(17)32(5)29)25-21(27)30-13-12-16-6-8-18(24)9-7-16/h6-11,14H,12-13,15H2,1-5H3,(H,25,27)
InChIKeyGKZSPQVOIRFLLC-UHFFFAOYSA-N
XLogP5.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745
2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315046
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid
CID 58965071
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
CID 59315037
cyclopropanol;2-[3,5-dimethyl-4-[2-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid;formaldehyde
CID 143711496
2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
CID 71167523
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate
CID 136617612
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate (CID 143499448) is tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate is CN(Cc1cc(NC(=O)OCCc2ccc(Br)cc2)ccc1S(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate?
The InChIKey is GKZSPQVOIRFLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5S/c1-23(2,3)31-22(28)26(4)15-17-14-19(10-11-20(17)32(5)29)25-21(27)30-13-12-16-6-8-18(24)9-7-16/h6-11,14H,12-13,15H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate has a molecular weight of 525.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 143499448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).