3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide

C11H17N3O3S — CID 113313131

IUPAC3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(CO)CC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O3S/c12-8-3-9(5-10(4-8)18(13,16)17)14-6-11(7-15)1-2-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17)
InChIKeyHEFWDAKDKIXJTH-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.10
Rot. Bonds5

About 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide

3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide (PubChem CID 113313131) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide
PubChem CID113313131
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(CO)CC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O3S/c12-8-3-9(5-10(4-8)18(13,16)17)14-6-11(7-15)1-2-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17)
InChIKeyHEFWDAKDKIXJTH-UHFFFAOYSA-N
XLogP0.10
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 110209336
N-[2-fluoro-5-[[2-(hydroxymethyl)-2-methylbutyl]amino]phenyl]methanesulfonamide
CID 81413070
3-Amino-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzenesulfonamide
CID 105642151
3-Amino-5-[(3,3-difluoro-2-hydroxypropyl)amino]benzenesulfonamide
CID 105642494
4-[[2-Ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzenesulfonamide
CID 106255220
3-Amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 107478091
3-Amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 107478256
5-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 113313094
3-Fluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide
CID 113313344
3-Amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide
CID 114152942
3-Fluoro-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzenesulfonamide
CID 114757093
3-Fluoro-4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzenesulfonamide
CID 115360877

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide (CID 113313131) is 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide is Nc1cc(NCC2(CO)CC2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide?
The InChIKey is HEFWDAKDKIXJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c12-8-3-9(5-10(4-8)18(13,16)17)14-6-11(7-15)1-2-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17).
What are the key properties of 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide?
3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 113313131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).