N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

C18H23NO4S — CID 113241762

IUPACN-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CO)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H23NO4S/c1-14(2)19(12-15-7-5-4-6-8-15)24(21,22)18-11-16(13-20)9-10-17(18)23-3/h4-11,14,20H,12-13H2,1-3H3
InChIKeyIMZOUGKIIPUSDT-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.79
Rot. Bonds7

About N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 113241762) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID113241762
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC NameN-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CO)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H23NO4S/c1-14(2)19(12-15-7-5-4-6-8-15)24(21,22)18-11-16(13-20)9-10-17(18)23-3/h4-11,14,20H,12-13H2,1-3H3
InChIKeyIMZOUGKIIPUSDT-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
N-benzyl-N-ethyl-2-methoxy-5-(methylaminomethyl)benzenesulfonamide
CID 113241834
5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988140
[3-[[benzyl(methyl)amino]methyl]-4-methoxyphenyl]methanol
CID 62019327
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
5-amino-N-(2-hydroxyethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577718
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (CID 113241762) is N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(CO)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is IMZOUGKIIPUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-14(2)19(12-15-7-5-4-6-8-15)24(21,22)18-11-16(13-20)9-10-17(18)23-3/h4-11,14,20H,12-13H2,1-3H3.
What are the key properties of N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 349.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 113241762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).