N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide

C18H23N3O6S — CID 86900974

IUPACN,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c1-3-20(4-2)28(24,25)13-9-10-18(16(11-13)21(22)23)26-12-15-14-7-5-6-8-17(14)27-19-15/h9-11H,3-8,12H2,1-2H3
InChIKeyXPYSOGDSIDLISV-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.07
Rot. Bonds8

About N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide

N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide (PubChem CID 86900974) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
PubChem CID86900974
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC NameN,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c1-3-20(4-2)28(24,25)13-9-10-18(16(11-13)21(22)23)26-12-15-14-7-5-6-8-17(14)27-19-15/h9-11H,3-8,12H2,1-2H3
InChIKeyXPYSOGDSIDLISV-UHFFFAOYSA-N
XLogP3.07
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
3-chloro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 167763659
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 8522778
N,N-diethyl-3-nitro-4-[(1S)-2-oxocyclohexyl]oxybenzenesulfonamide
CID 7546626
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
CID 8565777
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide (CID 86900974) is N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCc2noc3c2CCCC3)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
The InChIKey is XPYSOGDSIDLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-3-20(4-2)28(24,25)13-9-10-18(16(11-13)21(22)23)26-12-15-14-7-5-6-8-17(14)27-19-15/h9-11H,3-8,12H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide has a molecular weight of 409.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 86900974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).