2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene

C42H55Cl2FN8O4S2 — CID 157424511

IUPAC2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C21H27ClN4O2S.C14H21ClN4.C7H7FO2S/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;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)7-4-2-6(8)3-5-7/h2-5,13-16,20,23H,6-12H2,1H3;8-11,13H,1-7,16H2;2-5H,1H3/t16-,20-;11-,13-;/m11./s1
InChIKeyBPUMWHQRWZHJIO-PYQGXCBNSA-N
MW889.99 g/mol
LogP7.45
Rot. Bonds12

About 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene

2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene (PubChem CID 157424511) has the molecular formula C42H55Cl2FN8O4S2 and a molecular weight of 889.99 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene
PubChem CID157424511
Molecular FormulaC42H55Cl2FN8O4S2
Molecular Weight889.99 g/mol
Exact Mass888.31
IUPAC Name2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C21H27ClN4O2S.C14H21ClN4.C7H7FO2S/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;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)7-4-2-6(8)3-5-7/h2-5,13-16,20,23H,6-12H2,1H3;8-11,13H,1-7,16H2;2-5H,1H3/t16-,20-;11-,13-;/m11./s1
InChIKeyBPUMWHQRWZHJIO-PYQGXCBNSA-N
XLogP7.45
TPSA164.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.99
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene with MolForge

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Related Compounds

1-(5-Chloropyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54580747
N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline
CID 46199438
N-(2-{(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethyl)-5-(methylsulfonyl)pyridin-2-amine
CID 50939526
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-3-methylsulfonylaniline
CID 50939659
N-(2-{(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethyl)-N-methyl-4-(methylsulfonyl)aniline
CID 50939661
N-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
CID 50940159
N-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline
CID 67777503
N-(2-{2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethyl)-4-(methylsulfonyl)aniline
CID 67778059
N-(2-{(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethyl)-4-(methylsulfonyl)aniline
CID 67778566
N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline
CID 70791764
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
CID 75586277
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-methyl-4-methylsulfonylaniline
CID 75586335

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene?
The IUPAC name of 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene (CID 157424511) is 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene?
The canonical SMILES for 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1.NCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene?
The InChIKey is BPUMWHQRWZHJIO-PYQGXCBNSA-N. The full InChI is InChI=1S/C21H27ClN4O2S.C14H21ClN4.C7H7FO2S/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;15-12-8-17-14(18-9-12)19-5-2-10(3-6-19)13-7-11(13)1-4-16;1-11(9,10)7-4-2-6(8)3-5-7/h2-5,13-16,20,23H,6-12H2,1H3;8-11,13H,1-7,16H2;2-5H,1H3/t16-,20-;11-,13-;/m11./s1.
What are the key properties of 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene?
2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene has a molecular weight of 889.99 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanamine;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline;1-fluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 157424511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).