(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

C21H26ClN3O3S — CID 97070852

IUPAC(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C21H26ClN3O3S/c1-15-4-9-20(14-16(15)2)29(27,28)25-12-10-24(11-13-25)17(3)21(26)23-19-7-5-18(22)6-8-19/h4-9,14,17H,10-13H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyUCIUKADEKVWPDP-KRWDZBQOSA-N
MW435.98 g/mol
LogP3.29
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide

(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 97070852) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID97070852
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C21H26ClN3O3S/c1-15-4-9-20(14-16(15)2)29(27,28)25-12-10-24(11-13-25)17(3)21(26)23-19-7-5-18(22)6-8-19/h4-9,14,17H,10-13H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyUCIUKADEKVWPDP-KRWDZBQOSA-N
XLogP3.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 55351317
(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066635
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 46630712
methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
CID 8691372
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 4966840
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 25497744
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide (CID 97070852) is (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3)CC2)cc1C.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is UCIUKADEKVWPDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-15-4-9-20(14-16(15)2)29(27,28)25-12-10-24(11-13-25)17(3)21(26)23-19-7-5-18(22)6-8-19/h4-9,14,17H,10-13H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 435.98 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 97070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).