1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide

C13H21NO3S — CID 114132230

IUPAC1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C13H21NO3S/c1-3-13(4-2)14-18(16,17)10-12-7-5-6-11(8-12)9-15/h5-8,13-15H,3-4,9-10H2,1-2H3
InChIKeyHHKBZJGJBRPZCN-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.79
Rot. Bonds7

About 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide

1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide (PubChem CID 114132230) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
PubChem CID114132230
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C13H21NO3S/c1-3-13(4-2)14-18(16,17)10-12-7-5-6-11(8-12)9-15/h5-8,13-15H,3-4,9-10H2,1-2H3
InChIKeyHHKBZJGJBRPZCN-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
CID 113476915
1-(3-aminophenyl)-N-(1-cyclopropylbutan-2-yl)methanesulfonamide
CID 63995025
[3-[(propan-2-ylsulfamoylamino)methyl]phenyl]methanol
CID 115969766
1-[3-(hydroxymethyl)phenyl]-N-[(2-methylcyclopropyl)methyl]methanesulfonamide
CID 113464374
1-[3-(methylaminomethyl)phenyl]-N-(3-methylpentan-2-yl)methanesulfonamide
CID 106053780
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663
2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132231
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 115988136
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
CID 112667028

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide (CID 114132230) is 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide is CCC(CC)NS(=O)(=O)Cc1cccc(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide?
The InChIKey is HHKBZJGJBRPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-13(4-2)14-18(16,17)10-12-7-5-6-11(8-12)9-15/h5-8,13-15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide?
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide is sourced from PubChem (CID 114132230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).