N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

C17H25N5O6S — CID 30863336

IUPACN-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N5O6S/c1-13(2)16(23)18-6-7-19-17(24)20-8-10-21(11-9-20)29(27,28)15-5-3-4-14(12-15)22(25)26/h3-5,12-13H,6-11H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyGHBHILJJNWZQDB-UHFFFAOYSA-N
MW427.48 g/mol
LogP0.38
Rot. Bonds7

About N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 30863336) has the molecular formula C17H25N5O6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID30863336
Molecular FormulaC17H25N5O6S
Molecular Weight427.48 g/mol
Exact Mass427.15
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N5O6S/c1-13(2)16(23)18-6-7-19-17(24)20-8-10-21(11-9-20)29(27,28)15-5-3-4-14(12-15)22(25)26/h3-5,12-13H,6-11H2,1-2H3,(H,18,23)(H,19,24)
InChIKeyGHBHILJJNWZQDB-UHFFFAOYSA-N
XLogP0.38
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (CID 30863336) is N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is CC(C)C(=O)NCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is GHBHILJJNWZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6S/c1-13(2)16(23)18-6-7-19-17(24)20-8-10-21(11-9-20)29(27,28)15-5-3-4-14(12-15)22(25)26/h3-5,12-13H,6-11H2,1-2H3,(H,18,23)(H,19,24).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 30863336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).