N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide

C21H26N2O6S — CID 146442445

IUPACN-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C1CCc2cc(OC)c(OC)cc2C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O6S/c1-4-11-22(30(26,27)21-8-6-5-7-18(21)23(24)25)17-10-9-15-13-19(28-2)20(29-3)14-16(15)12-17/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyDYHFSJUDAKXDAU-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.57
Rot. Bonds8

About N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide

N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide (PubChem CID 146442445) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide
PubChem CID146442445
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C1CCc2cc(OC)c(OC)cc2C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O6S/c1-4-11-22(30(26,27)21-8-6-5-7-18(21)23(24)25)17-10-9-15-13-19(28-2)20(29-3)14-16(15)12-17/h5-8,13-14,17H,4,9-12H2,1-3H3
InChIKeyDYHFSJUDAKXDAU-UHFFFAOYSA-N
XLogP3.57
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
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-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-cyclopropyl-5-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 60990037
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
3-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]-7-methoxy-8-nitro-2,5-dihydro-1H-3-benzazepin-4-one
CID 23324567
[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate
CID 150103906
1-methyl-4-[propyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 94661473
6-methoxy-5-nitro-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 13186869

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide?
The IUPAC name of N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide (CID 146442445) is N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide is CCCN(C1CCc2cc(OC)c(OC)cc2C1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide?
The InChIKey is DYHFSJUDAKXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-11-22(30(26,27)21-8-6-5-7-18(21)23(24)25)17-10-9-15-13-19(28-2)20(29-3)14-16(15)12-17/h5-8,13-14,17H,4,9-12H2,1-3H3.
What are the key properties of N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide?
N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 146442445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).