(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C21H34N4O3S — CID 8730657

IUPAC(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-7-6-17(2)16-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/t19-/m0/s1
InChIKeyIMMAAQFISMETPF-IBGZPJMESA-N
MW422.60 g/mol
LogP1.16
Rot. Bonds5

About (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 8730657) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID8730657
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)CC1
InChIInChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-7-6-17(2)16-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/t19-/m0/s1
InChIKeyIMMAAQFISMETPF-IBGZPJMESA-N
XLogP1.16
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]imidazolidin-2-one
CID 8787917
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808839
N-(tert-butylcarbamoyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680027
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24654199
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723
1-(1-cyclopropylethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110708837
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
(2S)-N-(4-acetylphenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2368604
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730679
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 8730657) is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)CC1.
What is the InChIKey of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is IMMAAQFISMETPF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-5-22-8-10-24(11-9-22)21(26)19(4)23-12-14-25(15-13-23)29(27,28)20-7-6-17(2)16-18(20)3/h6-7,16,19H,5,8-15H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 422.60 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8730657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).