N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide

C12H19NO4S — CID 114211608

IUPACN-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
SMILESCOCCC(CO)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H19NO4S/c1-10-5-3-4-6-12(10)18(15,16)13-11(9-14)7-8-17-2/h3-6,11,13-14H,7-9H2,1-2H3
InChIKeySECLDAVXUUUXDM-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.67
Rot. Bonds7

About N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide

N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 114211608) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID114211608
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
SMILESCOCCC(CO)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H19NO4S/c1-10-5-3-4-6-12(10)18(15,16)13-11(9-14)7-8-17-2/h3-6,11,13-14H,7-9H2,1-2H3
InChIKeySECLDAVXUUUXDM-UHFFFAOYSA-N
XLogP0.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzenesulfonamide
CID 106185346
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
CID 97071037
N-(1-hydroxy-4-methoxybutan-2-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 114211604
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzenesulfonamide
CID 65314246
2-(ethylaminomethyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 106067499
methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
CID 61247386
4-methoxy-2-[(2-methoxyphenyl)sulfonylamino]butanoic acid
CID 62479342

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide (CID 114211608) is N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide is COCCC(CO)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is SECLDAVXUUUXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-10-5-3-4-6-12(10)18(15,16)13-11(9-14)7-8-17-2/h3-6,11,13-14H,7-9H2,1-2H3.
What are the key properties of N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide?
N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 273.35 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114211608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).