3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

C24H32N4O3S — CID 53278181

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-19(20-8-10-22(11-9-20)27-12-3-4-13-27)25-24(29)21-6-5-7-23(18-21)32(30,31)28-16-14-26(2)15-17-28/h5-11,18-19H,3-4,12-17H2,1-2H3,(H,25,29)
InChIKeySZCXYVSZMBUMKH-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.71
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (PubChem CID 53278181) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
PubChem CID53278181
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-19(20-8-10-22(11-9-20)27-12-3-4-13-27)25-24(29)21-6-5-7-23(18-21)32(30,31)28-16-14-26(2)15-17-28/h5-11,18-19H,3-4,12-17H2,1-2H3,(H,25,29)
InChIKeySZCXYVSZMBUMKH-UHFFFAOYSA-N
XLogP2.71
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.71
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

3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190863
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7733419
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 39968266
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 97267629
3-morpholin-4-ylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 27886460

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (CID 53278181) is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The InChIKey is SZCXYVSZMBUMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-19(20-8-10-22(11-9-20)27-12-3-4-13-27)25-24(29)21-6-5-7-23(18-21)32(30,31)28-16-14-26(2)15-17-28/h5-11,18-19H,3-4,12-17H2,1-2H3,(H,25,29).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide has a molecular weight of 456.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 53278181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).