N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide

C15H23N3O5S — CID 18074528

IUPACN,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-3-17(4-2)24(21,22)13-7-8-14(15(10-13)18(19)20)16-11-12-6-5-9-23-12/h7-8,10,12,16H,3-6,9,11H2,1-2H3
InChIKeyPMWLJSRMUBWNKB-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.22
Rot. Bonds8

About N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide

N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide (PubChem CID 18074528) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
PubChem CID18074528
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-3-17(4-2)24(21,22)13-7-8-14(15(10-13)18(19)20)16-11-12-6-5-9-23-12/h7-8,10,12,16H,3-6,9,11H2,1-2H3
InChIKeyPMWLJSRMUBWNKB-UHFFFAOYSA-N
XLogP2.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide (CID 18074528) is N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide?
The InChIKey is PMWLJSRMUBWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-3-17(4-2)24(21,22)13-7-8-14(15(10-13)18(19)20)16-11-12-6-5-9-23-12/h7-8,10,12,16H,3-6,9,11H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 18074528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).