N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

C21H24BrN3O4S — CID 26007115

IUPACN-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C21H24BrN3O4S/c1-15-4-3-5-17(14-15)20(26)23-16(2)21(27)24-10-12-25(13-11-24)30(28,29)19-8-6-18(22)7-9-19/h3-9,14,16H,10-13H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyYWLYUZLNTFEWQC-MRXNPFEDSA-N
MW494.41 g/mol
LogP2.41
Rot. Bonds5

About N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 26007115) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID26007115
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C21H24BrN3O4S/c1-15-4-3-5-17(14-15)20(26)23-16(2)21(27)24-10-12-25(13-11-24)30(28,29)19-8-6-18(22)7-9-19/h3-9,14,16H,10-13H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyYWLYUZLNTFEWQC-MRXNPFEDSA-N
XLogP2.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 26007115) is N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is YWLYUZLNTFEWQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-15-4-3-5-17(14-15)20(26)23-16(2)21(27)24-10-12-25(13-11-24)30(28,29)19-8-6-18(22)7-9-19/h3-9,14,16H,10-13H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 494.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 26007115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).