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

C21H27ClN4O2S — CID 50940159

IUPACN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC[C@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-29(27,28)19-4-2-18(3-5-19)23-9-6-16-12-20(16)15-7-10-26(11-8-15)21-24-13-17(22)14-25-21/h2-5,13-16,20,23H,6-12H2,1H3/t16-,20+/m0/s1
InChIKeyLLQKWLAZCMJFIZ-OXJNMPFZSA-N
MW434.99 g/mol
LogP3.89
Rot. Bonds7

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

N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline (PubChem CID 50940159) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
PubChem CID50940159
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC[C@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2S/c1-29(27,28)19-4-2-18(3-5-19)23-9-6-16-12-20(16)15-7-10-26(11-8-15)21-24-13-17(22)14-25-21/h2-5,13-16,20,23H,6-12H2,1H3/t16-,20+/m0/s1
InChIKeyLLQKWLAZCMJFIZ-OXJNMPFZSA-N
XLogP3.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline?
The IUPAC name of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline (CID 50940159) is N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCC[C@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1.
What is the InChIKey of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline?
The InChIKey is LLQKWLAZCMJFIZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-29(27,28)19-4-2-18(3-5-19)23-9-6-16-12-20(16)15-7-10-26(11-8-15)21-24-13-17(22)14-25-21/h2-5,13-16,20,23H,6-12H2,1H3/t16-,20+/m0/s1.
What are the key properties of N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline?
N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline has a molecular weight of 434.99 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline is sourced from PubChem (CID 50940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).