N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C22H27N5O6S — CID 17118272

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C22H27N5O6S/c1-34(31,32)26-10-8-24(9-11-26)19-5-3-18(4-6-19)23-22(28)17-2-7-20(21(16-17)27(29)30)25-12-14-33-15-13-25/h2-7,16H,8-15H2,1H3,(H,23,28)
InChIKeySRZYYHFULKLDKC-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.77
Rot. Bonds6

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17118272) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17118272
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C22H27N5O6S/c1-34(31,32)26-10-8-24(9-11-26)19-5-3-18(4-6-19)23-22(28)17-2-7-20(21(16-17)27(29)30)25-12-14-33-15-13-25/h2-7,16H,8-15H2,1H3,(H,23,28)
InChIKeySRZYYHFULKLDKC-UHFFFAOYSA-N
XLogP1.77
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17118272) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is SRZYYHFULKLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-34(31,32)26-10-8-24(9-11-26)19-5-3-18(4-6-19)23-22(28)17-2-7-20(21(16-17)27(29)30)25-12-14-33-15-13-25/h2-7,16H,8-15H2,1H3,(H,23,28).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 489.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17118272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).