N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide

C15H21NO4S — CID 79592879

IUPACN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCc1cc(NS(=O)(=O)CCOC(C)C)ccc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-12(2)20-9-10-21(18,19)16-15-7-6-14(5-4-8-17)13(3)11-15/h6-7,11-12,16-17H,8-10H2,1-3H3
InChIKeyPPOIWKFMMUUHTK-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.51
Rot. Bonds6

About N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 79592879) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID79592879
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCc1cc(NS(=O)(=O)CCOC(C)C)ccc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-12(2)20-9-10-21(18,19)16-15-7-6-14(5-4-8-17)13(3)11-15/h6-7,11-12,16-17H,8-10H2,1-3H3
InChIKeyPPOIWKFMMUUHTK-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088
2-methyl-4-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79592852
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79130523
N-(4-bromo-3-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 113249970
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide
CID 60814924

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide (CID 79592879) is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide is Cc1cc(NS(=O)(=O)CCOC(C)C)ccc1C#CCO.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is PPOIWKFMMUUHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12(2)20-9-10-21(18,19)16-15-7-6-14(5-4-8-17)13(3)11-15/h6-7,11-12,16-17H,8-10H2,1-3H3.
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide?
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79592879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).