N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H28FN3O3S — CID 39968266

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3S/c1-16(2)21(17-7-9-19(23)10-8-17)24-22(27)18-5-4-6-20(15-18)30(28,29)26-13-11-25(3)12-14-26/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyOZYIMSHRKWNGHA-NRFANRHFSA-N
MW433.55 g/mol
LogP2.89
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 39968266) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID39968266
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3S/c1-16(2)21(17-7-9-19(23)10-8-17)24-22(27)18-5-4-6-20(15-18)30(28,29)26-13-11-25(3)12-14-26/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyOZYIMSHRKWNGHA-NRFANRHFSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55336980
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9051085
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 42989962
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9246301
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 46828410
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 46566179
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 39968266) is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OZYIMSHRKWNGHA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-16(2)21(17-7-9-19(23)10-8-17)24-22(27)18-5-4-6-20(15-18)30(28,29)26-13-11-25(3)12-14-26/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 433.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 39968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).