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

C14H21ClN2O3S — CID 66054137

IUPAC1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21ClN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3
InChIKeyMNODJZMCFONYOU-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.33
Rot. Bonds4

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

1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66054137) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66054137
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21ClN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3
InChIKeyMNODJZMCFONYOU-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66054137) is 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is Cc1cc(Cl)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is MNODJZMCFONYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 332.85 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66054137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).