N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide

C21H27N3O4S — CID 1092878

IUPACN-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-22-12-14-24(15-13-22)21(25)17-28-19-8-10-20(11-9-19)29(26,27)23(2)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3
InChIKeyLPSIUMWGBWKQTN-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.66
Rot. Bonds7

About N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide

N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide (PubChem CID 1092878) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
PubChem CID1092878
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-22-12-14-24(15-13-22)21(25)17-28-19-8-10-20(11-9-19)29(26,27)23(2)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3
InChIKeyLPSIUMWGBWKQTN-UHFFFAOYSA-N
XLogP1.66
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(morpholin-4-yl)butanamide
CID 10552056
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 474323
N-[(2S)-3-[(2R,5S)-2-allyl-5-benzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 16046180
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-2-methyl-3-oxo-5-(phenylmethyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074379
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-3-oxo-5-(phenylmethyl)-2-(2-propenyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074382
morpholinone scaffold A
CID 23644804
2-(4-Piperidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 6459962
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
N-(2,5-dimethoxybenzyl)-4-methoxy-N-[2-(morpholin-4-yl)ethyl]benzenesulfonamide
CID 665777
2-[(2-phenoxyacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 4845318
N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-2-phenoxy-N-propyl-acetamide
CID 478451

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide (CID 1092878) is N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide is CN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
The InChIKey is LPSIUMWGBWKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-22-12-14-24(15-13-22)21(25)17-28-19-8-10-20(11-9-19)29(26,27)23(2)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide?
N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 1092878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).