(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide

C19H29BrN4O4S — CID 25387022

IUPAC(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C19H29BrN4O4S/c1-4-7-21-19(26)15(3)22-18(25)13-23-8-10-24(11-9-23)29(27,28)16-5-6-17(20)14(2)12-16/h5-6,12,15H,4,7-11,13H2,1-3H3,(H,21,26)(H,22,25)/t15-/m0/s1
InChIKeyBKLFVLAVOGWXSX-HNNXBMFYSA-N
MW489.44 g/mol
LogP1.09
Rot. Bonds8

About (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide (PubChem CID 25387022) has the molecular formula C19H29BrN4O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
PubChem CID25387022
Molecular FormulaC19H29BrN4O4S
Molecular Weight489.44 g/mol
Exact Mass488.11
IUPAC Name(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C19H29BrN4O4S/c1-4-7-21-19(26)15(3)22-18(25)13-23-8-10-24(11-9-23)29(27,28)16-5-6-17(20)14(2)12-16/h5-6,12,15H,4,7-11,13H2,1-3H3,(H,21,26)(H,22,25)/t15-/m0/s1
InChIKeyBKLFVLAVOGWXSX-HNNXBMFYSA-N
XLogP1.09
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8691416
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 8758053
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 30171977
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8758031
(2S)-2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8689701
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8758035
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide (CID 25387022) is (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide?
The InChIKey is BKLFVLAVOGWXSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29BrN4O4S/c1-4-7-21-19(26)15(3)22-18(25)13-23-8-10-24(11-9-23)29(27,28)16-5-6-17(20)14(2)12-16/h5-6,12,15H,4,7-11,13H2,1-3H3,(H,21,26)(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide has a molecular weight of 489.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 25387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).