N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline

C23H33ClN4O2S — CID 70791764

IUPACN-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline
SMILESC[C@@H](CCC1CCN(c2ncc(Cl)cn2)CC1)CCN(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33ClN4O2S/c1-18(10-13-27(2)21-6-8-22(9-7-21)31(3,29)30)4-5-19-11-14-28(15-12-19)23-25-16-20(24)17-26-23/h6-9,16-19H,4-5,10-15H2,1-3H3/t18-/m0/s1
InChIKeyZWDOXEJFGZMQDN-SFHVURJKSA-N
MW465.06 g/mol
LogP4.69
Rot. Bonds9

About N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline

N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline (PubChem CID 70791764) has the molecular formula C23H33ClN4O2S and a molecular weight of 465.06 g/mol. Its IUPAC name is N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline
PubChem CID70791764
Molecular FormulaC23H33ClN4O2S
Molecular Weight465.06 g/mol
Exact Mass464.20
IUPAC NameN-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline
SMILESC[C@@H](CCC1CCN(c2ncc(Cl)cn2)CC1)CCN(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33ClN4O2S/c1-18(10-13-27(2)21-6-8-22(9-7-21)31(3,29)30)4-5-19-11-14-28(15-12-19)23-25-16-20(24)17-26-23/h6-9,16-19H,4-5,10-15H2,1-3H3/t18-/m0/s1
InChIKeyZWDOXEJFGZMQDN-SFHVURJKSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline?
The IUPAC name of N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline (CID 70791764) is N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline.
What is the SMILES notation for N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline?
The canonical SMILES for N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline is C[C@@H](CCC1CCN(c2ncc(Cl)cn2)CC1)CCN(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline?
The InChIKey is ZWDOXEJFGZMQDN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33ClN4O2S/c1-18(10-13-27(2)21-6-8-22(9-7-21)31(3,29)30)4-5-19-11-14-28(15-12-19)23-25-16-20(24)17-26-23/h6-9,16-19H,4-5,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline?
N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline has a molecular weight of 465.06 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-methylpentyl]-N-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 70791764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).