N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide

C17H19N3O4S — CID 120721988

IUPACN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4S/c1-11-9-14(6-8-17(11)20(21)22)25(23,24)19-16-4-2-3-12-10-13(18)5-7-15(12)16/h5-10,16,19H,2-4,18H2,1H3
InChIKeyPKOUNQPOYHBCIN-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.84
Rot. Bonds4

About N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide

N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide (PubChem CID 120721988) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide
PubChem CID120721988
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4S/c1-11-9-14(6-8-17(11)20(21)22)25(23,24)19-16-4-2-3-12-10-13(18)5-7-15(12)16/h5-10,16,19H,2-4,18H2,1H3
InChIKeyPKOUNQPOYHBCIN-UHFFFAOYSA-N
XLogP2.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120722333
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4,6-trimethylbenzenesulfonamide
CID 120722170
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722353
N-[5-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-2-methylphenyl]acetamide
CID 120722247
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-4-methylbenzenesulfonamide
CID 79723350
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dimethylbenzenesulfonamide
CID 120722095
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 120722173
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120722140
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-methylbenzenesulfonamide
CID 79723505
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 120722372
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120722427
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 120722266

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide (CID 120721988) is N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCc3cc(N)ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide?
The InChIKey is PKOUNQPOYHBCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-9-14(6-8-17(11)20(21)22)25(23,24)19-16-4-2-3-12-10-13(18)5-7-15(12)16/h5-10,16,19H,2-4,18H2,1H3.
What are the key properties of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide?
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 120721988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).