N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide

C19H21ClN4O6S — CID 22200427

IUPACN-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21ClN4O6S/c1-30-15-3-5-16(6-4-15)31(28,29)23-10-8-22(9-11-23)13-19(25)21-14-2-7-17(20)18(12-14)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyXBKZWPZAZSTQHZ-UHFFFAOYSA-N
MW468.92 g/mol
LogP2.20
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 22200427) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID22200427
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21ClN4O6S/c1-30-15-3-5-16(6-4-15)31(28,29)23-10-8-22(9-11-23)13-19(25)21-14-2-7-17(20)18(12-14)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyXBKZWPZAZSTQHZ-UHFFFAOYSA-N
XLogP2.20
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
N-(3,5-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3243841
N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3235735
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3244475
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200420
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685654
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 71857133
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide (CID 22200427) is N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide is COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is XBKZWPZAZSTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6S/c1-30-15-3-5-16(6-4-15)31(28,29)23-10-8-22(9-11-23)13-19(25)21-14-2-7-17(20)18(12-14)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 468.92 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 22200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).