(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine

C16H19ClFN3O2S2 — CID 158660013

IUPAC(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine
SMILESC[C@H]1NCCC1N(C)c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C16H19ClFN3O2S2/c1-10-14(3-4-19-10)21(2)15-6-13(18)16(5-12(15)17)25(22,23)8-11-7-24-9-20-11/h5-7,9-10,14,19H,3-4,8H2,1-2H3/t10-,14?/m1/s1
InChIKeyICQGCMPIKGLYSV-IAPIXIRKSA-N
MW403.93 g/mol
LogP3.10
Rot. Bonds5

About (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine

(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine (PubChem CID 158660013) has the molecular formula C16H19ClFN3O2S2 and a molecular weight of 403.93 g/mol. Its IUPAC name is (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine
PubChem CID158660013
Molecular FormulaC16H19ClFN3O2S2
Molecular Weight403.93 g/mol
Exact Mass403.06
IUPAC Name(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine
SMILESC[C@H]1NCCC1N(C)c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C16H19ClFN3O2S2/c1-10-14(3-4-19-10)21(2)15-6-13(18)16(5-12(15)17)25(22,23)8-11-7-24-9-20-11/h5-7,9-10,14,19H,3-4,8H2,1-2H3/t10-,14?/m1/s1
InChIKeyICQGCMPIKGLYSV-IAPIXIRKSA-N
XLogP3.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine 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 (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine?
The IUPAC name of (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine (CID 158660013) is (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine?
The canonical SMILES for (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine is C[C@H]1NCCC1N(C)c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl.
What is the InChIKey of (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine?
The InChIKey is ICQGCMPIKGLYSV-IAPIXIRKSA-N. The full InChI is InChI=1S/C16H19ClFN3O2S2/c1-10-14(3-4-19-10)21(2)15-6-13(18)16(5-12(15)17)25(22,23)8-11-7-24-9-20-11/h5-7,9-10,14,19H,3-4,8H2,1-2H3/t10-,14?/m1/s1.
What are the key properties of (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine?
(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine has a molecular weight of 403.93 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 158660013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).