N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

C21H25N3O5S — CID 108736405

IUPACN-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCc2ccc(S(=O)(=O)NC3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-15-19(7-4-8-20(15)24(26)27)21(25)22-14-13-16-9-11-18(12-10-16)30(28,29)23-17-5-2-3-6-17/h4,7-12,17,23H,2-3,5-6,13-14H2,1H3,(H,22,25)
InChIKeyGOOKZDNKQZRZKD-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.10
Rot. Bonds8

About N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 108736405) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID108736405
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCc2ccc(S(=O)(=O)NC3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-15-19(7-4-8-20(15)24(26)27)21(25)22-14-13-16-9-11-18(12-10-16)30(28,29)23-17-5-2-3-6-17/h4,7-12,17,23H,2-3,5-6,13-14H2,1H3,(H,22,25)
InChIKeyGOOKZDNKQZRZKD-UHFFFAOYSA-N
XLogP3.10
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-methylbenzamide
CID 108736298
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 46476583
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-4-pyrrol-1-ylbenzamide
CID 108736292
N-[2-[4-(cyclohexylsulfamoyl)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 30127509
N-cyclopentyl-1-(2-methyl-3-nitrobenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 19164419
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-[4-(cyclopentylsulfamoyl)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 45374111
3-chloro-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2,2-dimethylpropanamide
CID 108759314
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (CID 108736405) is N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCc2ccc(S(=O)(=O)NC3CCCC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GOOKZDNKQZRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-19(7-4-8-20(15)24(26)27)21(25)22-14-13-16-9-11-18(12-10-16)30(28,29)23-17-5-2-3-6-17/h4,7-12,17,23H,2-3,5-6,13-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 431.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 108736405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).