N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide

C17H19NO3S — CID 97326025

IUPACN-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@]2(CO)CCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-17(12-19)11-10-14-4-2-3-5-16(14)17/h2-9,18-19H,10-12H2,1H3/t17-/m0/s1
InChIKeyIJFJUFBBBDETLV-KRWDZBQOSA-N
MW317.41 g/mol
LogP2.11
Rot. Bonds4

About N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide

N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide (PubChem CID 97326025) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide
PubChem CID97326025
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@]2(CO)CCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-17(12-19)11-10-14-4-2-3-5-16(14)17/h2-9,18-19H,10-12H2,1H3/t17-/m0/s1
InChIKeyIJFJUFBBBDETLV-KRWDZBQOSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-2,3-dihydroinden-1-yl)-4-methylbenzenesulfonamide;hydroxylamine
CID 158606883
[1-(ethylamino)-2,3-dihydroinden-1-yl]methanol
CID 61050687
N-(1-hydroxy-2,3-dihydroinden-1-yl)-N,4-dimethylbenzenesulfonamide
CID 19357623
N-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]-N,4-dimethylbenzenesulfonamide
CID 70267678
N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]benzenesulfonamide
CID 95983148
N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
CID 138969893
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
[1-[2-(diethylamino)ethylamino]-2,3-dihydroinden-1-yl]methanol
CID 61049623
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-[[(1R)-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-yl]methyl]-4-methylbenzenesulfonamide
CID 139200596
4-N-[1-(hydroxymethyl)cyclopropyl]-1-N-methylbenzene-1,4-disulfonamide
CID 115902832
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-[(1S)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]urea
CID 97236964

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide (CID 97326025) is N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@]2(CO)CCc3ccccc32)cc1.
What is the InChIKey of N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is IJFJUFBBBDETLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-17(12-19)11-10-14-4-2-3-5-16(14)17/h2-9,18-19H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 97326025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).