N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

C13H18N4O5S — CID 2945969

IUPACN,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O5S/c1-14(2)13(18)15-6-8-16(9-7-15)23(21,22)12-5-3-4-11(10-12)17(19)20/h3-5,10H,6-9H2,1-2H3
InChIKeySCBABRRJAYZIMK-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.58
Rot. Bonds3

About N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 2945969) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID2945969
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC NameN,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O5S/c1-14(2)13(18)15-6-8-16(9-7-15)23(21,22)12-5-3-4-11(10-12)17(19)20/h3-5,10H,6-9H2,1-2H3
InChIKeySCBABRRJAYZIMK-UHFFFAOYSA-N
XLogP0.58
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
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-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (CID 2945969) is N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is SCBABRRJAYZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-14(2)13(18)15-6-8-16(9-7-15)23(21,22)12-5-3-4-11(10-12)17(19)20/h3-5,10H,6-9H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 2945969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).