4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide

C12H18N2O4S — CID 115454056

IUPAC4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1N
InChIInChI=1S/C12H18N2O4S/c1-18-11-6-9(2-3-10(11)13)19(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8,13H2,1H3
InChIKeyMUBDAJWDIWBRKA-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.33
Rot. Bonds6

About 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide

4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide (PubChem CID 115454056) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
PubChem CID115454056
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1N
InChIInChI=1S/C12H18N2O4S/c1-18-11-6-9(2-3-10(11)13)19(16,17)14-7-12(8-15)4-5-12/h2-3,6,14-15H,4-5,7-8,13H2,1H3
InChIKeyMUBDAJWDIWBRKA-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

2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
CID 115454045
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 110292626
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110416948
4-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81438341
4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556
2-[(4-amino-3-methoxyphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 81437936
3,4-dimethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896903
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide (CID 115454056) is 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1N.
What is the InChIKey of 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide?
The InChIKey is MUBDAJWDIWBRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-11-6-9(2-3-10(11)13)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 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide?
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-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 4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 115454056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).