N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide

C17H18N2O4S — CID 101263978

IUPACN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H18N2O4S/c1-17(2)11-16(14-5-3-4-6-15(14)17)18-24(22,23)13-9-7-12(8-10-13)19(20)21/h3-10,16,18H,11H2,1-2H3
InChIKeyKUHRGGNGIWXSTP-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.30
Rot. Bonds4

About N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide

N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide (PubChem CID 101263978) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide
PubChem CID101263978
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide
SMILESCC1(C)CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H18N2O4S/c1-17(2)11-16(14-5-3-4-6-15(14)17)18-24(22,23)13-9-7-12(8-10-13)19(20)21/h3-10,16,18H,11H2,1-2H3
InChIKeyKUHRGGNGIWXSTP-UHFFFAOYSA-N
XLogP3.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-4-methylbenzenesulfonamide
CID 15500178
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
CID 71724192
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
CID 51249468
2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133386983
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide (CID 101263978) is N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide is CC1(C)CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide?
The InChIKey is KUHRGGNGIWXSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(2)11-16(14-5-3-4-6-15(14)17)18-24(22,23)13-9-7-12(8-10-13)19(20)21/h3-10,16,18H,11H2,1-2H3.
What are the key properties of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide?
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101263978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).