4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

C25H34N4O3S — CID 97267629

IUPAC4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-20(22-9-11-24(12-10-22)28-13-3-4-14-28)26-25(30)23-7-5-21(6-8-23)19-33(31,32)29-17-15-27(2)16-18-29/h5-12,20H,3-4,13-19H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyRTSPDSAFLLRJTP-HXUWFJFHSA-N
MW470.64 g/mol
LogP2.86
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (PubChem CID 97267629) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
PubChem CID97267629
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-20(22-9-11-24(12-10-22)28-13-3-4-14-28)26-25(30)23-7-5-21(6-8-23)19-33(31,32)29-17-15-27(2)16-18-29/h5-12,20H,3-4,13-19H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyRTSPDSAFLLRJTP-HXUWFJFHSA-N
XLogP2.86
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 133189152
N-[1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43909251
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 93487370
N-[(1R)-1-(4-methylphenyl)ethyl]-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 38000089
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396866
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100523110
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 28636051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (CID 97267629) is 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The InChIKey is RTSPDSAFLLRJTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-20(22-9-11-24(12-10-22)28-13-3-4-14-28)26-25(30)23-7-5-21(6-8-23)19-33(31,32)29-17-15-27(2)16-18-29/h5-12,20H,3-4,13-19H2,1-2H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide has a molecular weight of 470.64 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 97267629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).