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]-4-methylsulfonylaniline

C43H56Cl2N8O4S2 — CID 159534442

IUPACN-[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]-4-methylsulfonylaniline
SMILESCN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C22H29ClN4O2S.C21H27ClN4O2S/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;1-29(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/h3-6,14-17,21H,7-13H2,1-2H3;2-5,13-16,20,23H,6-12H2,1H3/t17-,21-;16-,20-/m11/s1
InChIKeyMDKJFDSXBPOHTB-BUMMAMBXSA-N
MW884.01 g/mol
LogP7.80
Rot. Bonds14

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]-4-methylsulfonylaniline

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]-4-methylsulfonylaniline (PubChem CID 159534442) has the molecular formula C43H56Cl2N8O4S2 and a molecular weight of 884.01 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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[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]-4-methylsulfonylaniline
PubChem CID159534442
Molecular FormulaC43H56Cl2N8O4S2
Molecular Weight884.01 g/mol
Exact Mass882.32
IUPAC NameN-[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]-4-methylsulfonylaniline
SMILESCN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C22H29ClN4O2S.C21H27ClN4O2S/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;1-29(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/h3-6,14-17,21H,7-13H2,1-2H3;2-5,13-16,20,23H,6-12H2,1H3/t17-,21-;16-,20-/m11/s1
InChIKeyMDKJFDSXBPOHTB-BUMMAMBXSA-N
XLogP7.80
TPSA141.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.01
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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]-4-methylsulfonylaniline with MolForge

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Related Compounds

1-(5-Chloropyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54580747
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
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-(4-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 118031356

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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline (CID 159534442) is 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]-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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline is CN(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline?
The InChIKey is MDKJFDSXBPOHTB-BUMMAMBXSA-N. The full InChI is InChI=1S/C22H29ClN4O2S.C21H27ClN4O2S/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;1-29(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/h3-6,14-17,21H,7-13H2,1-2H3;2-5,13-16,20,23H,6-12H2,1H3/t17-,21-;16-,20-/m11/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]-4-methylsulfonylaniline?
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]-4-methylsulfonylaniline has a molecular weight of 884.01 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-methylsulfonylaniline is sourced from PubChem (CID 159534442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).