2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide

C12H18N2O4S — CID 115454045

IUPAC2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CO)CC2)c(N)c1
InChIInChI=1S/C12H18N2O4S/c1-18-9-2-3-11(10(13)6-9)19(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8,13H2,1H3
InChIKeyLINBJKWTAKGPQD-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.33
Rot. Bonds6

About 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide

2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 115454045) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID115454045
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CO)CC2)c(N)c1
InChIInChI=1S/C12H18N2O4S/c1-18-9-2-3-11(10(13)6-9)19(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8,13H2,1H3
InChIKeyLINBJKWTAKGPQD-UHFFFAOYSA-N
XLogP0.33
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,4-dimethoxybenzenesulfonamide
CID 110416815
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110416813
2-amino-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 43345862
2-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357865
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
CID 115454056
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 110292626
2-amino-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-methoxybenzenesulfonamide
CID 106250052
2-amino-4-methoxy-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 115597756
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454066
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide (CID 115454045) is 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(CO)CC2)c(N)c1.
What is the InChIKey of 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is LINBJKWTAKGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-9-2-3-11(10(13)6-9)19(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8,13H2,1H3.
What are the key properties of 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide?
2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 115454045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).