N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide

C23H29N5O5S — CID 24607550

IUPACN-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1)NCc1ccccc1
InChIInChI=1S/C23H29N5O5S/c29-23(24-17-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)21-9-8-20(16-22(21)28(30)31)34(32,33)27-10-4-5-11-27/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,24,29)
InChIKeyOPLYZGSERLRDCF-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.82
Rot. Bonds8

About N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide (PubChem CID 24607550) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
PubChem CID24607550
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1)NCc1ccccc1
InChIInChI=1S/C23H29N5O5S/c29-23(24-17-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)21-9-8-20(16-22(21)28(30)31)34(32,33)27-10-4-5-11-27/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,24,29)
InChIKeyOPLYZGSERLRDCF-UHFFFAOYSA-N
XLogP1.82
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.82
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

4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 18137664
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
N-benzyl-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 20958718

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide (CID 24607550) is N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The InChIKey is OPLYZGSERLRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c29-23(24-17-19-6-2-1-3-7-19)18-25-12-14-26(15-13-25)21-9-8-20(16-22(21)28(30)31)34(32,33)27-10-4-5-11-27/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,24,29).
What are the key properties of N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide has a molecular weight of 487.58 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24607550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).