N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

C22H29N3O4S — CID 92648048

IUPACN-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-23-13-15-25(16-14-23)22(26)17-21(18-9-11-19(29-3)12-10-18)24(2)30(27,28)20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/t21-/m1/s1
InChIKeyIPIYCOAFTNSGQD-OAQYLSRUSA-N
MW431.56 g/mol
LogP2.22
Rot. Bonds7

About N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide (PubChem CID 92648048) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
PubChem CID92648048
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(C)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-23-13-15-25(16-14-23)22(26)17-21(18-9-11-19(29-3)12-10-18)24(2)30(27,28)20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/t21-/m1/s1
InChIKeyIPIYCOAFTNSGQD-OAQYLSRUSA-N
XLogP2.22
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648063
N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648056
N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide
CID 92648117
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92647875
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 92647883
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 92647901

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide (CID 92648048) is N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide is COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The InChIKey is IPIYCOAFTNSGQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-23-13-15-25(16-14-23)22(26)17-21(18-9-11-19(29-3)12-10-18)24(2)30(27,28)20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide?
N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 92648048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).