N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

C12H19NO4S — CID 39730608

IUPACN-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC[C@H](C)O)c(C)cc1C
InChIInChI=1S/C12H19NO4S/c1-8-5-9(2)12(6-11(8)17-4)18(15,16)13-7-10(3)14/h5-6,10,13-14H,7H2,1-4H3/t10-/m0/s1
InChIKeyCQNAZXNDPDMCCM-JTQLQIEISA-N
MW273.35 g/mol
LogP0.97
Rot. Bonds5

About N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (PubChem CID 39730608) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
PubChem CID39730608
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC[C@H](C)O)c(C)cc1C
InChIInChI=1S/C12H19NO4S/c1-8-5-9(2)12(6-11(8)17-4)18(15,16)13-7-10(3)14/h5-6,10,13-14H,7H2,1-4H3/t10-/m0/s1
InChIKeyCQNAZXNDPDMCCM-JTQLQIEISA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2,5-dimethoxy-4-methylbenzenesulfonamide
CID 51860924
N-(2-hydroxypropyl)-2,4,5-trimethylbenzenesulfonamide
CID 43845575
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
4,5-dimethoxy-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302766
4-chloro-N-(2-hydroxypropyl)-2,5-dimethylbenzenesulfonamide
CID 3465021
5-methoxy-2,4-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 27261539
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
N-(2-hydroxypropyl)-2,3,4,5-tetramethylbenzenesulfonamide
CID 50876433
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (CID 39730608) is N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide is COc1cc(S(=O)(=O)NC[C@H](C)O)c(C)cc1C.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The InChIKey is CQNAZXNDPDMCCM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8-5-9(2)12(6-11(8)17-4)18(15,16)13-7-10(3)14/h5-6,10,13-14H,7H2,1-4H3/t10-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide has a molecular weight of 273.35 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 39730608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).