4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C21H24ClN3O4S — CID 39566099

IUPAC4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15-3-5-17(6-4-15)21(27)25-13-11-24(12-14-25)20(26)16(2)23-30(28,29)19-9-7-18(22)8-10-19/h3-10,16,23H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyQRQDLQUVBDGZRS-INIZCTEOSA-N
MW449.96 g/mol
LogP2.30
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 39566099) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID39566099
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15-3-5-17(6-4-15)21(27)25-13-11-24(12-14-25)20(26)16(2)23-30(28,29)19-9-7-18(22)8-10-19/h3-10,16,23H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyQRQDLQUVBDGZRS-INIZCTEOSA-N
XLogP2.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 4647066
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
N-[(2R)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 95063527
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55942738
4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 126371757
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 39566099) is 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is QRQDLQUVBDGZRS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15-3-5-17(6-4-15)21(27)25-13-11-24(12-14-25)20(26)16(2)23-30(28,29)19-9-7-18(22)8-10-19/h3-10,16,23H,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 39566099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).