N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

C22H24N4O6S — CID 46489758

IUPACN-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H24N4O6S/c1-23(21(27)16-9-10-16)20-8-3-2-7-19(20)22(28)24-11-13-25(14-12-24)33(31,32)18-6-4-5-17(15-18)26(29)30/h2-8,15-16H,9-14H2,1H3
InChIKeyLXEBRTNSAPEOLZ-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.11
Rot. Bonds6

About N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide

N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (PubChem CID 46489758) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
PubChem CID46489758
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC NameN-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H24N4O6S/c1-23(21(27)16-9-10-16)20-8-3-2-7-19(20)22(28)24-11-13-25(14-12-24)33(31,32)18-6-4-5-17(15-18)26(29)30/h2-8,15-16H,9-14H2,1H3
InChIKeyLXEBRTNSAPEOLZ-UHFFFAOYSA-N
XLogP2.11
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
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

N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 29230353
N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 43041317
N-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]phenyl]-N-methylcyclopropanecarboxamide
CID 55792264
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide (CID 46489758) is N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is CN(C(=O)C1CC1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
The InChIKey is LXEBRTNSAPEOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-23(21(27)16-9-10-16)20-8-3-2-7-19(20)22(28)24-11-13-25(14-12-24)33(31,32)18-6-4-5-17(15-18)26(29)30/h2-8,15-16H,9-14H2,1H3.
What are the key properties of N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide?
N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide has a molecular weight of 472.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46489758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).