(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide

C25H27N4O5S+ — CID 2690486

IUPAC(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H26N4O5S/c1-19(25(30)26-22-12-6-5-11-21(22)20-9-3-2-4-10-20)27-15-17-28(18-16-27)35(33,34)24-14-8-7-13-23(24)29(31)32/h2-14,19H,15-18H2,1H3,(H,26,30)/p+1/t19-/m0/s1
InChIKeyMUDQVZSFVAKIAO-IBGZPJMESA-O
MW495.58 g/mol
LogP2.18
Rot. Bonds7

About (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide (PubChem CID 2690486) has the molecular formula C25H27N4O5S+ and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
PubChem CID2690486
Molecular FormulaC25H27N4O5S+
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H26N4O5S/c1-19(25(30)26-22-12-6-5-11-21(22)20-9-3-2-4-10-20)27-15-17-28(18-16-27)35(33,34)24-14-8-7-13-23(24)29(31)32/h2-14,19H,15-18H2,1H3,(H,26,30)/p+1/t19-/m0/s1
InChIKeyMUDQVZSFVAKIAO-IBGZPJMESA-O
XLogP2.18
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.18
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'}

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Related Compounds

(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 2655902
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2442893
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide (CID 2690486) is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The InChIKey is MUDQVZSFVAKIAO-IBGZPJMESA-O. The full InChI is InChI=1S/C25H26N4O5S/c1-19(25(30)26-22-12-6-5-11-21(22)20-9-3-2-4-10-20)27-15-17-28(18-16-27)35(33,34)24-14-8-7-13-23(24)29(31)32/h2-14,19H,15-18H2,1H3,(H,26,30)/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide has a molecular weight of 495.58 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 2690486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).