4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide

C15H14ClN3O9S2 — CID 91082928

IUPAC4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
SMILESCC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H10N2O5S.C6H4ClNO4S/c1-7(12)6-10-17(15,16)9-4-2-8(3-5-9)11(13)14;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-5,10H,6H2,1H3;1-4H
InChIKeyBKAZXGVBRFIWIC-UHFFFAOYSA-N
MW479.88 g/mol
LogP1.98
Rot. Bonds7

About 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide

4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide (PubChem CID 91082928) has the molecular formula C15H14ClN3O9S2 and a molecular weight of 479.88 g/mol. Its IUPAC name is 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
PubChem CID91082928
Molecular FormulaC15H14ClN3O9S2
Molecular Weight479.88 g/mol
Exact Mass478.99
IUPAC Name4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
SMILESCC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H10N2O5S.C6H4ClNO4S/c1-7(12)6-10-17(15,16)9-4-2-8(3-5-9)11(13)14;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-5,10H,6H2,1H3;1-4H
InChIKeyBKAZXGVBRFIWIC-UHFFFAOYSA-N
XLogP1.98
TPSA183.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-(hexan-2-ylideneamino)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 4102747
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
CID 87359197
CID 87359197
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 169259836
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
N-[(1S,3S)-3-methylcyclopentyl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124679803
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide?
The IUPAC name of 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide (CID 91082928) is 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide.
What is the SMILES notation for 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide?
The canonical SMILES for 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide is CC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide?
The InChIKey is BKAZXGVBRFIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S.C6H4ClNO4S/c1-7(12)6-10-17(15,16)9-4-2-8(3-5-9)11(13)14;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-5,10H,6H2,1H3;1-4H.
What are the key properties of 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide?
4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide has a molecular weight of 479.88 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide is sourced from PubChem (CID 91082928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).