4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide

C14H21N5O5S — CID 18285328

IUPAC4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CCNC(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N5O5S/c1-9(2)17-25(23,24)10-3-4-12(13(7-10)19(21)22)18-6-5-16-11(8-18)14(15)20/h3-4,7,9,11,16-17H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyHMEFLJGQTPJLMF-UHFFFAOYSA-N
MW371.42 g/mol
LogP-0.46
Rot. Bonds6

About 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide

4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide (PubChem CID 18285328) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
PubChem CID18285328
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Name4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CCNC(C(N)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N5O5S/c1-9(2)17-25(23,24)10-3-4-12(13(7-10)19(21)22)18-6-5-16-11(8-18)14(15)20/h3-4,7,9,11,16-17H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyHMEFLJGQTPJLMF-UHFFFAOYSA-N
XLogP-0.46
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 174436859
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide?
The IUPAC name of 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide (CID 18285328) is 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide?
The canonical SMILES for 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide is CC(C)NS(=O)(=O)c1ccc(N2CCNC(C(N)=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide?
The InChIKey is HMEFLJGQTPJLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5S/c1-9(2)17-25(23,24)10-3-4-12(13(7-10)19(21)22)18-6-5-16-11(8-18)14(15)20/h3-4,7,9,11,16-17H,5-6,8H2,1-2H3,(H2,15,20).
What are the key properties of 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide?
4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide has a molecular weight of 371.42 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 18285328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).