2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide

C14H23N3O3S — CID 107116415

IUPAC2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2(O)CCCC2)c1N
InChIInChI=1S/C14H23N3O3S/c1-17(2)21(19,20)12-7-5-6-11(13(12)15)16-10-14(18)8-3-4-9-14/h5-7,16,18H,3-4,8-10,15H2,1-2H3
InChIKeyPTBKZXKZIWTUCC-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.24
Rot. Bonds5

About 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide

2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107116415) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID107116415
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2(O)CCCC2)c1N
InChIInChI=1S/C14H23N3O3S/c1-17(2)21(19,20)12-7-5-6-11(13(12)15)16-10-14(18)8-3-4-9-14/h5-7,16,18H,3-4,8-10,15H2,1-2H3
InChIKeyPTBKZXKZIWTUCC-UHFFFAOYSA-N
XLogP1.24
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.24
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-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116582
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
1-[(2-amino-3-chloroanilino)methyl]cyclohexan-1-ol
CID 104834640
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
N-ethyl-2-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65110425
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904
2-amino-3-(3-ethylpentan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 107116325

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide (CID 107116415) is 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCC2(O)CCCC2)c1N.
What is the InChIKey of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PTBKZXKZIWTUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-17(2)21(19,20)12-7-5-6-11(13(12)15)16-10-14(18)8-3-4-9-14/h5-7,16,18H,3-4,8-10,15H2,1-2H3.
What are the key properties of 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107116415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).