N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide

C20H31N5O6S — CID 43010335

IUPACN-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O6S/c1-3-16(2)21-20(26)15-22-6-8-23(9-7-22)18-5-4-17(14-19(18)25(27)28)32(29,30)24-10-12-31-13-11-24/h4-5,14,16H,3,6-13,15H2,1-2H3,(H,21,26)
InChIKeyCAKGJYJBQFGAPT-UHFFFAOYSA-N
MW469.56 g/mol
LogP0.65
Rot. Bonds8

About N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 43010335) has the molecular formula C20H31N5O6S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID43010335
Molecular FormulaC20H31N5O6S
Molecular Weight469.56 g/mol
Exact Mass469.20
IUPAC NameN-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N5O6S/c1-3-16(2)21-20(26)15-22-6-8-23(9-7-22)18-5-4-17(14-19(18)25(27)28)32(29,30)24-10-12-31-13-11-24/h4-5,14,16H,3,6-13,15H2,1-2H3,(H,21,26)
InChIKeyCAKGJYJBQFGAPT-UHFFFAOYSA-N
XLogP0.65
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-pentan-2-ylpiperidine-4-carboxamide
CID 24639365
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
N-heptan-2-yl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 42971314
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide (CID 43010335) is N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is CAKGJYJBQFGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S/c1-3-16(2)21-20(26)15-22-6-8-23(9-7-22)18-5-4-17(14-19(18)25(27)28)32(29,30)24-10-12-31-13-11-24/h4-5,14,16H,3,6-13,15H2,1-2H3,(H,21,26).
What are the key properties of N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 469.56 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 43010335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).