N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide

C23H30N4O3S — CID 24732098

IUPACN-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
SMILESCc1cc(C)nc(N2CCC(N(CC3CC3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C23H30N4O3S/c1-16-14-17(2)25-23(24-16)26-12-10-20(11-13-26)27(15-18-4-5-18)22(28)19-6-8-21(9-7-19)31(3,29)30/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3
InChIKeyUGZCEWZOPVUPFW-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.02
Rot. Bonds6

About N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide

N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide (PubChem CID 24732098) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
PubChem CID24732098
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
SMILESCc1cc(C)nc(N2CCC(N(CC3CC3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C23H30N4O3S/c1-16-14-17(2)25-23(24-16)26-12-10-20(11-13-26)27(15-18-4-5-18)22(28)19-6-8-21(9-7-19)31(3,29)30/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3
InChIKeyUGZCEWZOPVUPFW-UHFFFAOYSA-N
XLogP3.02
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide (CID 24732098) is N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide is Cc1cc(C)nc(N2CCC(N(CC3CC3)C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
The InChIKey is UGZCEWZOPVUPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16-14-17(2)25-23(24-16)26-12-10-20(11-13-26)27(15-18-4-5-18)22(28)19-6-8-21(9-7-19)31(3,29)30/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3.
What are the key properties of N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide?
N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide has a molecular weight of 442.59 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 24732098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).