2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide

C19H19BrClN5O5S — CID 1421331

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H19BrClN5O5S/c20-15-1-4-17(5-2-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-11-16(26(28)29)3-6-18(14)21/h1-6,11-12H,7-10,13H2,(H,23,27)
InChIKeyKUYSIZZENKPQNY-UHFFFAOYSA-N
MW544.82 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 1421331) has the molecular formula C19H19BrClN5O5S and a molecular weight of 544.82 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
PubChem CID1421331
Molecular FormulaC19H19BrClN5O5S
Molecular Weight544.82 g/mol
Exact Mass543.00
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H19BrClN5O5S/c20-15-1-4-17(5-2-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-11-16(26(28)29)3-6-18(14)21/h1-6,11-12H,7-10,13H2,(H,23,27)
InChIKeyKUYSIZZENKPQNY-UHFFFAOYSA-N
XLogP2.47
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4007814
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135641646
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126376798
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
CID 51057178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide (CID 1421331) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KUYSIZZENKPQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN5O5S/c20-15-1-4-17(5-2-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-11-16(26(28)29)3-6-18(14)21/h1-6,11-12H,7-10,13H2,(H,23,27).
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 544.82 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 1421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).