N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide

C12H20N2O3S — CID 154135153

IUPACN-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
SMILESCC(C)CC(N)(O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-9(2)8-12(13,15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,14-15H,8,13H2,1-3H3
InChIKeyXLYXDKDVVJNPDU-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.21
Rot. Bonds5

About N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide

N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide (PubChem CID 154135153) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
PubChem CID154135153
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
SMILESCC(C)CC(N)(O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-9(2)8-12(13,15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,14-15H,8,13H2,1-3H3
InChIKeyXLYXDKDVVJNPDU-UHFFFAOYSA-N
XLogP1.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylheptan-4-ylamino)phenyl]methanesulfonamide
CID 43725216
N-[4-(1-aminopropan-2-ylamino)phenyl]methanesulfonamide
CID 103388606
N-[4-(methanesulfonamido)phenyl]-4-methylpentanamide
CID 29357603
3-amino-N-[4-(methanesulfonamido)phenyl]butanamide
CID 60836339
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N'-[4-(methanesulfonamido)phenyl]-2-methylpropanediamide
CID 173077948
(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370
N-[4-[2-(1-hydroxypropan-2-ylamino)acetyl]phenyl]methanesulfonamide
CID 69027869
[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
CID 142686883

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide (CID 154135153) is N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide is CC(C)CC(N)(O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide?
The InChIKey is XLYXDKDVVJNPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)8-12(13,15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,14-15H,8,13H2,1-3H3.
What are the key properties of N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide?
N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-amino-1-hydroxy-3-methylbutyl)phenyl]methanesulfonamide is sourced from PubChem (CID 154135153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).