N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C28H31N5O7S — CID 4092833

IUPACN-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C28H31N5O7S/c1-39-27-7-3-2-6-22(27)30-41(37,38)21-9-11-24(32-14-16-40-17-15-32)23(19-21)29-28(34)20-8-10-25(26(18-20)33(35)36)31-12-4-5-13-31/h2-3,6-11,18-19,30H,4-5,12-17H2,1H3,(H,29,34)
InChIKeyUPZZLXPKLQAICM-UHFFFAOYSA-N
MW581.65 g/mol
LogP4.09
Rot. Bonds9

About N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4092833) has the molecular formula C28H31N5O7S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID4092833
Molecular FormulaC28H31N5O7S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC NameN-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C28H31N5O7S/c1-39-27-7-3-2-6-22(27)30-41(37,38)21-9-11-24(32-14-16-40-17-15-32)23(19-21)29-28(34)20-8-10-25(26(18-20)33(35)36)31-12-4-5-13-31/h2-3,6-11,18-19,30H,4-5,12-17H2,1H3,(H,29,34)
InChIKeyUPZZLXPKLQAICM-UHFFFAOYSA-N
XLogP4.09
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3602525
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 5168482
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-nitrobenzamide
CID 4560302
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4092833) is N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UPZZLXPKLQAICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7S/c1-39-27-7-3-2-6-22(27)30-41(37,38)21-9-11-24(32-14-16-40-17-15-32)23(19-21)29-28(34)20-8-10-25(26(18-20)33(35)36)31-12-4-5-13-31/h2-3,6-11,18-19,30H,4-5,12-17H2,1H3,(H,29,34).
What are the key properties of N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 581.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4092833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).