N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide

C14H14N2O6S2 — CID 57208524

IUPACN-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6S2/c1-2-23(19,20)15-13-9-8-12(10-14(13)16(17)18)24(21,22)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3
InChIKeyUVJQGGLAPDQLDE-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.19
Rot. Bonds6

About N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide

N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide (PubChem CID 57208524) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
PubChem CID57208524
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC NameN-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O6S2/c1-2-23(19,20)15-13-9-8-12(10-14(13)16(17)18)24(21,22)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3
InChIKeyUVJQGGLAPDQLDE-UHFFFAOYSA-N
XLogP2.19
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.19
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

N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
CID 154237452
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
N-(4-hydroxy-2-nitrophenyl)decane-1-sulfonamide
CID 15982143

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide?
The IUPAC name of N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide (CID 57208524) is N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide?
The InChIKey is UVJQGGLAPDQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S2/c1-2-23(19,20)15-13-9-8-12(10-14(13)16(17)18)24(21,22)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3.
What are the key properties of N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide?
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide has a molecular weight of 370.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide is sourced from PubChem (CID 57208524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).