2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide

C13H21N3O3S — CID 115992904

IUPAC2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
SMILESNc1c(NCC2(CO)CCCC2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S/c14-12-10(4-3-5-11(12)20(15,18)19)16-8-13(9-17)6-1-2-7-13/h3-5,16-17H,1-2,6-9,14H2,(H2,15,18,19)
InChIKeyGCTVANCMCSOKRU-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.88
Rot. Bonds5

About 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide

2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide (PubChem CID 115992904) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
PubChem CID115992904
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
SMILESNc1c(NCC2(CO)CCCC2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S/c14-12-10(4-3-5-11(12)20(15,18)19)16-8-13(9-17)6-1-2-7-13/h3-5,16-17H,1-2,6-9,14H2,(H2,15,18,19)
InChIKeyGCTVANCMCSOKRU-UHFFFAOYSA-N
XLogP0.88
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.88
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

2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
CID 103965374
2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116582
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
5-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbenzenesulfonamide
CID 115358015
2-[[1-(aminomethyl)cyclohexyl]methylamino]benzenesulfonamide
CID 103970388
[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
1-[(2-sulfamoylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436037
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide (CID 115992904) is 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide is Nc1c(NCC2(CO)CCCC2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide?
The InChIKey is GCTVANCMCSOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c14-12-10(4-3-5-11(12)20(15,18)19)16-8-13(9-17)6-1-2-7-13/h3-5,16-17H,1-2,6-9,14H2,(H2,15,18,19).
What are the key properties of 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide?
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 115992904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).