N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C19H22N2O5S2 — CID 1450762

IUPACN-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O5S2/c22-18-13-14-5-1-2-6-17(14)19(18)20-27(23,24)15-7-9-16(10-8-15)28(25,26)21-11-3-4-12-21/h1-2,5-10,18-20,22H,3-4,11-13H2/t18-,19-/m0/s1
InChIKeyNENSKQWLJSNMDN-OALUTQOASA-N
MW422.53 g/mol
LogP1.41
Rot. Bonds5

About N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1450762) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1450762
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameN-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O5S2/c22-18-13-14-5-1-2-6-17(14)19(18)20-27(23,24)15-7-9-16(10-8-15)28(25,26)21-11-3-4-12-21/h1-2,5-10,18-20,22H,3-4,11-13H2/t18-,19-/m0/s1
InChIKeyNENSKQWLJSNMDN-OALUTQOASA-N
XLogP1.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 655689
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1166905
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1166907
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5092136
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
4-(azepan-1-ylsulfonyl)-N-cyclohexylbenzenesulfonamide
CID 1167072
2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 103825572
4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide
CID 20715221
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 1167006
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-chlorobenzenesulfonamide
CID 114297807
5-amino-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylimidazole-4-sulfonamide
CID 107213629
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51273599

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1450762) is N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is O=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is NENSKQWLJSNMDN-OALUTQOASA-N. The full InChI is InChI=1S/C19H22N2O5S2/c22-18-13-14-5-1-2-6-17(14)19(18)20-27(23,24)15-7-9-16(10-8-15)28(25,26)21-11-3-4-12-21/h1-2,5-10,18-20,22H,3-4,11-13H2/t18-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 422.53 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1450762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).