butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate

C17H18N2O6S — CID 3688898

IUPACbutyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-3-12-25-17(20)13-4-6-14(7-5-13)18-26(23,24)16-10-8-15(9-11-16)19(21)22/h4-11,18H,2-3,12H2,1H3
InChIKeyVXSADWDTNLGOCT-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.35
Rot. Bonds8

About butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate

butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 3688898) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID3688898
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namebutyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-3-12-25-17(20)13-4-6-14(7-5-13)18-26(23,24)16-10-8-15(9-11-16)19(21)22/h4-11,18H,2-3,12H2,1H3
InChIKeyVXSADWDTNLGOCT-UHFFFAOYSA-N
XLogP3.35
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
butyl 4-[(4-methoxy-2-nitrophenyl)sulfonylamino]benzoate
CID 24621712
2-butoxyethyl 4-nitrobenzoate
CID 3018330
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
CID 2248452
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate (CID 3688898) is butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is VXSADWDTNLGOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-2-3-12-25-17(20)13-4-6-14(7-5-13)18-26(23,24)16-10-8-15(9-11-16)19(21)22/h4-11,18H,2-3,12H2,1H3.
What are the key properties of butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate?
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 378.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3688898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).