N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide

C16H16ClNO2S — CID 11558812

IUPACN-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-11-6-8-13(9-7-11)21(19,20)18-15-10-12-4-2-3-5-14(12)16(15)17/h2-9,15-16,18H,10H2,1H3/t15-,16-/m1/s1
InChIKeyXZXOAPLPOOTKEO-HZPDHXFCSA-N
MW321.83 g/mol
LogP3.18
Rot. Bonds3

About N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide

N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11558812) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
PubChem CID11558812
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-11-6-8-13(9-7-11)21(19,20)18-15-10-12-4-2-3-5-14(12)16(15)17/h2-9,15-16,18H,10H2,1H3/t15-,16-/m1/s1
InChIKeyXZXOAPLPOOTKEO-HZPDHXFCSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-azido-2,3-dihydro-1H-inden-2-yl]-4-chlorobenzenesulfonamide
CID 134984055
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-chlorobenzenesulfonamide
CID 114297807
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzenesulfonamide
CID 65032748
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
CID 10993798
N-[(2S,3S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-3-yl]-4-methylbenzenesulfonamide
CID 102127684
N-[(1S,2R)-1-(4-methylpiperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 8025258
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-methyl-N-[(1R)-2-methyl-1H-inden-1-yl]benzenesulfonamide
CID 135033857
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 134930543

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide (CID 11558812) is N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2Cl)cc1.
What is the InChIKey of N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is XZXOAPLPOOTKEO-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-11-6-8-13(9-7-11)21(19,20)18-15-10-12-4-2-3-5-14(12)16(15)17/h2-9,15-16,18H,10H2,1H3/t15-,16-/m1/s1.
What are the key properties of N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 321.83 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11558812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).