1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C14H23N3O3S — CID 66056980

IUPAC1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2CN(C)C)c(N)c1
InChIInChI=1S/C14H23N3O3S/c1-10-4-5-14(13(15)6-10)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9,15H2,1-3H3
InChIKeyKZUXRGOBRMLMIM-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.26
Rot. Bonds4

About 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66056980) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66056980
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2CN(C)C)c(N)c1
InChIInChI=1S/C14H23N3O3S/c1-10-4-5-14(13(15)6-10)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9,15H2,1-3H3
InChIKeyKZUXRGOBRMLMIM-UHFFFAOYSA-N
XLogP0.26
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056572
5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66051820
5-[(dimethylamino)methyl]-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-3-ol
CID 66053371
1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054137
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66055391
1-(5-amino-2-bromophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056778
1-(2-amino-6-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66055590
1-(4-amino-3-bromophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66057372
1-[(2-amino-3-pyridinyl)sulfonyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056977
1-(2-aminopyrimidin-5-yl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051432
1-[3-(aminomethyl)phenyl]sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056012

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66056980) is 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is Cc1ccc(S(=O)(=O)N2CC(O)CC2CN(C)C)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is KZUXRGOBRMLMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10-4-5-14(13(15)6-10)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9,15H2,1-3H3.
What are the key properties of 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 313.42 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66056980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).