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

C17H25N5O5S — CID 55377897

IUPACN-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
SMILESCNC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N5O5S/c1-18-17(23)13-19-8-10-20(11-9-19)15-5-4-14(22(24)25)12-16(15)28(26,27)21-6-2-3-7-21/h4-5,12H,2-3,6-11,13H2,1H3,(H,18,23)
InChIKeyNTRXNURXGUWCBK-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.25
Rot. Bonds6

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

N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide (PubChem CID 55377897) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
PubChem CID55377897
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC NameN-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
SMILESCNC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C17H25N5O5S/c1-18-17(23)13-19-8-10-20(11-9-19)15-5-4-14(22(24)25)12-16(15)28(26,27)21-6-2-3-7-21/h4-5,12H,2-3,6-11,13H2,1H3,(H,18,23)
InChIKeyNTRXNURXGUWCBK-UHFFFAOYSA-N
XLogP0.25
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide (CID 55377897) is N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide is CNC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
The InChIKey is NTRXNURXGUWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-18-17(23)13-19-8-10-20(11-9-19)15-5-4-14(22(24)25)12-16(15)28(26,27)21-6-2-3-7-21/h4-5,12H,2-3,6-11,13H2,1H3,(H,18,23).
What are the key properties of N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide?
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55377897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).