(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C21H26ClN4O5S+ — CID 2512145

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-14-4-5-15(2)20(12-14)32(30,31)25-10-8-24(9-11-25)16(3)21(27)23-19-13-17(26(28)29)6-7-18(19)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)/p+1/t16-/m1/s1
InChIKeyODADTVVUAADMAP-MRXNPFEDSA-O
MW481.98 g/mol
LogP1.78
Rot. Bonds6

About (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 2512145) has the molecular formula C21H26ClN4O5S+ and a molecular weight of 481.98 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID2512145
Molecular FormulaC21H26ClN4O5S+
Molecular Weight481.98 g/mol
Exact Mass481.13
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-14-4-5-15(2)20(12-14)32(30,31)25-10-8-24(9-11-25)16(3)21(27)23-19-13-17(26(28)29)6-7-18(19)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)/p+1/t16-/m1/s1
InChIKeyODADTVVUAADMAP-MRXNPFEDSA-O
XLogP1.78
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide 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

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 2512145) is (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is ODADTVVUAADMAP-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H25ClN4O5S/c1-14-4-5-15(2)20(12-14)32(30,31)25-10-8-24(9-11-25)16(3)21(27)23-19-13-17(26(28)29)6-7-18(19)22/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 481.98 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2512145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).