N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide

C23H31N3O4S — CID 132673624

IUPACN-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
SMILESCOc1ccc(C)cc1N(C(C)C(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-18-10-11-22(30-3)21(16-18)26(31(4,28)29)19(2)23(27)25-14-12-24(13-15-25)17-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17H2,1-4H3
InChIKeyNVXMPDYSQICZSE-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.50
Rot. Bonds7

About N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide

N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide (PubChem CID 132673624) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
PubChem CID132673624
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
SMILESCOc1ccc(C)cc1N(C(C)C(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-18-10-11-22(30-3)21(16-18)26(31(4,28)29)19(2)23(27)25-14-12-24(13-15-25)17-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17H2,1-4H3
InChIKeyNVXMPDYSQICZSE-UHFFFAOYSA-N
XLogP2.50
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-5-methylphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 50946275
N-(2-methoxy-5-methylphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95119201
1-[(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95186261
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072461
N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide
CID 132668830
N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 98054106
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 132659229
N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132669624

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide?
The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide (CID 132673624) is N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide is COc1ccc(C)cc1N(C(C)C(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide?
The InChIKey is NVXMPDYSQICZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-10-11-22(30-3)21(16-18)26(31(4,28)29)19(2)23(27)25-14-12-24(13-15-25)17-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17H2,1-4H3.
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide?
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide is sourced from PubChem (CID 132673624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).