methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate

C13H20N2O5S2 — CID 99873961

IUPACmethyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)NC[C@](C)(O)CSC)cc1
InChIInChI=1S/C13H20N2O5S2/c1-13(17,9-21-3)8-14-22(18,19)11-6-4-10(5-7-11)15-12(16)20-2/h4-7,14,17H,8-9H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyWMHVUQDSPXZUCO-ZDUSSCGKSA-N
MW348.45 g/mol
LogP1.26
Rot. Bonds7

About methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate (PubChem CID 99873961) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
PubChem CID99873961
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Namemethyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)NC[C@](C)(O)CSC)cc1
InChIInChI=1S/C13H20N2O5S2/c1-13(17,9-21-3)8-14-22(18,19)11-6-4-10(5-7-11)15-12(16)20-2/h4-7,14,17H,8-9H2,1-3H3,(H,15,16)/t13-/m0/s1
InChIKeyWMHVUQDSPXZUCO-ZDUSSCGKSA-N
XLogP1.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 90523134
3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242953
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 103835697
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
CID 122150626
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
CID 71787214
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate (CID 99873961) is methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)NC[C@](C)(O)CSC)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate?
The InChIKey is WMHVUQDSPXZUCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-13(17,9-21-3)8-14-22(18,19)11-6-4-10(5-7-11)15-12(16)20-2/h4-7,14,17H,8-9H2,1-3H3,(H,15,16)/t13-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 99873961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).