N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

C22H14ClN3O6S — CID 24780297

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2c(Cl)cccc2[N+](=O)[O-])c2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C22H14ClN3O6S/c23-20-5-2-6-21(26(28)29)19(20)12-25(16-8-7-15-13-32-22(27)18(15)10-16)33(30,31)17-4-1-3-14(9-17)11-24/h1-10H,12-13H2
InChIKeyBKLKUPRTOOWDEZ-UHFFFAOYSA-N
MW483.89 g/mol
LogP4.19
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (PubChem CID 24780297) has the molecular formula C22H14ClN3O6S and a molecular weight of 483.89 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
PubChem CID24780297
Molecular FormulaC22H14ClN3O6S
Molecular Weight483.89 g/mol
Exact Mass483.03
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2c(Cl)cccc2[N+](=O)[O-])c2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C22H14ClN3O6S/c23-20-5-2-6-21(26(28)29)19(20)12-25(16-8-7-15-13-32-22(27)18(15)10-16)33(30,31)17-4-1-3-14(9-17)11-24/h1-10H,12-13H2
InChIKeyBKLKUPRTOOWDEZ-UHFFFAOYSA-N
XLogP4.19
TPSA130.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 54.19
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

3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 24780296
N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide
CID 67224684
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
N-[2-(2-chlorophenoxy)ethyl]-3-cyano-N-phenylbenzenesulfonamide
CID 25468270
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3291661
3-bromo-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 107789564
tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
CID 68620097
3-cyano-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301891
2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
3-cyano-N-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103223799

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (CID 24780297) is N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)N(Cc2c(Cl)cccc2[N+](=O)[O-])c2ccc3c(c2)C(=O)OC3)c1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The InChIKey is BKLKUPRTOOWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O6S/c23-20-5-2-6-21(26(28)29)19(20)12-25(16-8-7-15-13-32-22(27)18(15)10-16)33(30,31)17-4-1-3-14(9-17)11-24/h1-10H,12-13H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide has a molecular weight of 483.89 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 24780297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).