butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate

C17H19N3O6S — CID 2248452

IUPACbutyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O6S/c1-2-3-11-26-17(21)18-13-7-9-16(10-8-13)27(24,25)19-14-5-4-6-15(12-14)20(22)23/h4-10,12,19H,2-3,11H2,1H3,(H,18,21)
InChIKeyLIASEEWTVOAEPZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.74
Rot. Bonds8

About butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate

butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate (PubChem CID 2248452) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
PubChem CID2248452
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Namebutyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O6S/c1-2-3-11-26-17(21)18-13-7-9-16(10-8-13)27(24,25)19-14-5-4-6-15(12-14)20(22)23/h4-10,12,19H,2-3,11H2,1H3,(H,18,21)
InChIKeyLIASEEWTVOAEPZ-UHFFFAOYSA-N
XLogP3.74
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

pentyl N-[4-(phenylsulfamoyl)phenyl]carbamate
CID 2249987
propyl N-(3-nitrophenyl)carbamate
CID 522989
butyl N-(4-nitrophenyl)carbamate
CID 522878
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
CID 19594257
butyl N-[4-[(2-iodophenyl)sulfamoyl]phenyl]carbamate
CID 2248835
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-nitrophenyl)benzamide
CID 2344490
pentyl N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]carbamate
CID 2247161
heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(3-nitrophenyl)acetamide
CID 26561646
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate?
The IUPAC name of butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate (CID 2248452) is butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate?
The InChIKey is LIASEEWTVOAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-2-3-11-26-17(21)18-13-7-9-16(10-8-13)27(24,25)19-14-5-4-6-15(12-14)20(22)23/h4-10,12,19H,2-3,11H2,1H3,(H,18,21).
What are the key properties of butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate?
butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate has a molecular weight of 393.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 2248452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).