N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide

C15H14N2O5S — CID 71724192

IUPACN-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)12-5-7-13(8-6-12)23(20,21)16-15-14-4-2-1-3-11(14)9-10-22-15/h1-8,15-16H,9-10H2
InChIKeyWSYWOJGXBDQZDT-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.14
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide (PubChem CID 71724192) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
PubChem CID71724192
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)12-5-7-13(8-6-12)23(20,21)16-15-14-4-2-1-3-11(14)9-10-22-15/h1-8,15-16H,9-10H2
InChIKeyWSYWOJGXBDQZDT-UHFFFAOYSA-N
XLogP2.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide
CID 101263978
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 67669469
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(4S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480932
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
CID 87359197
CID 87359197

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide (CID 71724192) is N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WSYWOJGXBDQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-17(19)12-5-7-13(8-6-12)23(20,21)16-15-14-4-2-1-3-11(14)9-10-22-15/h1-8,15-16H,9-10H2.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 71724192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).