(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide

C21H23ClN4O5S — CID 2120035

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23ClN4O5S/c1-16(21(27)23-20-15-18(26(28)29)7-8-19(20)22)24-10-12-25(13-11-24)32(30,31)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,23,27)/b14-9+/t16-/m0/s1
InChIKeyFSJMAISRCPOTTG-IDJPSDCMSA-N
MW478.96 g/mol
LogP3.19
Rot. Bonds7

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 2120035) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
PubChem CID2120035
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23ClN4O5S/c1-16(21(27)23-20-15-18(26(28)29)7-8-19(20)22)24-10-12-25(13-11-24)32(30,31)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,23,27)/b14-9+/t16-/m0/s1
InChIKeyFSJMAISRCPOTTG-IDJPSDCMSA-N
XLogP3.19
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 55430579
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
CID 41331845
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748651
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689639
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide (CID 2120035) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide?
The InChIKey is FSJMAISRCPOTTG-IDJPSDCMSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-16(21(27)23-20-15-18(26(28)29)7-8-19(20)22)24-10-12-25(13-11-24)32(30,31)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,23,27)/b14-9+/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 478.96 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 2120035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).