benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate

C22H28N2O6S — CID 134877448

IUPACbenzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)CNC(=O)OCc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C22H28N2O6S/c1-17(2)14-24(31(27,28)21-11-9-20(29-3)10-12-21)15-19(25)13-23-22(26)30-16-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,23,26)
InChIKeyFUVMCUBVJMCRMJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.84
Rot. Bonds11

About benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate

benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate (PubChem CID 134877448) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
PubChem CID134877448
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namebenzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)CNC(=O)OCc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C22H28N2O6S/c1-17(2)14-24(31(27,28)21-11-9-20(29-3)10-12-21)15-19(25)13-23-22(26)30-16-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,23,26)
InChIKeyFUVMCUBVJMCRMJ-UHFFFAOYSA-N
XLogP2.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate (CID 134877448) is benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate is COc1ccc(S(=O)(=O)N(CC(=O)CNC(=O)OCc2ccccc2)CC(C)C)cc1.
What is the InChIKey of benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The InChIKey is FUVMCUBVJMCRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-17(2)14-24(31(27,28)21-11-9-20(29-3)10-12-21)15-19(25)13-23-22(26)30-16-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3,(H,23,26).
What are the key properties of benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate has a molecular weight of 448.54 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate is sourced from PubChem (CID 134877448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).