N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline

C22H29ClN4O2S — CID 50939661

IUPACN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline
SMILESCN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H29ClN4O2S/c1-26(19-3-5-20(6-4-19)30(2,28)29)10-7-17-13-21(17)16-8-11-27(12-9-16)22-24-14-18(23)15-25-22/h3-6,14-17,21H,7-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyLHGKFGWWWYJPIE-DYESRHJHSA-N
MW449.02 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline (PubChem CID 50939661) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline
PubChem CID50939661
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline
SMILESCN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H29ClN4O2S/c1-26(19-3-5-20(6-4-19)30(2,28)29)10-7-17-13-21(17)16-8-11-27(12-9-16)22-24-14-18(23)15-25-22/h3-6,14-17,21H,7-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyLHGKFGWWWYJPIE-DYESRHJHSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline 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 N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline?
The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline (CID 50939661) is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline.
What is the SMILES notation for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline?
The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline is CN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline?
The InChIKey is LHGKFGWWWYJPIE-DYESRHJHSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-26(19-3-5-20(6-4-19)30(2,28)29)10-7-17-13-21(17)16-8-11-27(12-9-16)22-24-14-18(23)15-25-22/h3-6,14-17,21H,7-13H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline?
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline has a molecular weight of 449.02 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 50939661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).