N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C28H31N5O3S — CID 10098082

IUPACN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CN(C(c2ccccc2)c2ccccc2)S(C)(=O)=O)CC1
InChIInChI=1S/C28H31N5O3S/c1-22-25(14-9-15-30-22)26(20-29)31-16-18-32(19-17-31)27(34)21-33(37(2,35)36)28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,28H,16-19,21H2,1-2H3
InChIKeyAHBUCMUWRMBHAS-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.15
Rot. Bonds8

About N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 10098082) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID10098082
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CN(C(c2ccccc2)c2ccccc2)S(C)(=O)=O)CC1
InChIInChI=1S/C28H31N5O3S/c1-22-25(14-9-15-30-22)26(20-29)31-16-18-32(19-17-31)27(34)21-33(37(2,35)36)28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,28H,16-19,21H2,1-2H3
InChIKeyAHBUCMUWRMBHAS-UHFFFAOYSA-N
XLogP3.15
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 10098082) is N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CN(C(c2ccccc2)c2ccccc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is AHBUCMUWRMBHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-22-25(14-9-15-30-22)26(20-29)31-16-18-32(19-17-31)27(34)21-33(37(2,35)36)28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,28H,16-19,21H2,1-2H3.
What are the key properties of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 10098082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).