N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide

C31H34N4O3S — CID 59984973

IUPACN-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(N(Cc4cccc(C)n4)Cc4cccc(C)n4)ccc3C[C@H]2O)cc1
InChIInChI=1S/C31H34N4O3S/c1-4-23-11-15-28(16-12-23)39(37,38)34-31-29-18-27(14-13-24(29)17-30(31)36)35(19-25-9-5-7-21(2)32-25)20-26-10-6-8-22(3)33-26/h5-16,18,30-31,34,36H,4,17,19-20H2,1-3H3/t30-,31-/m1/s1
InChIKeyWMOGMEYRQCYIHM-FIRIVFDPSA-N
MW542.71 g/mol
LogP4.80
Rot. Bonds9

About N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide

N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide (PubChem CID 59984973) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide
PubChem CID59984973
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC NameN-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(N(Cc4cccc(C)n4)Cc4cccc(C)n4)ccc3C[C@H]2O)cc1
InChIInChI=1S/C31H34N4O3S/c1-4-23-11-15-28(16-12-23)39(37,38)34-31-29-18-27(14-13-24(29)17-30(31)36)35(19-25-9-5-7-21(2)32-25)20-26-10-6-8-22(3)33-26/h5-16,18,30-31,34,36H,4,17,19-20H2,1-3H3/t30-,31-/m1/s1
InChIKeyWMOGMEYRQCYIHM-FIRIVFDPSA-N
XLogP4.80
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide (CID 59984973) is N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(N(Cc4cccc(C)n4)Cc4cccc(C)n4)ccc3C[C@H]2O)cc1.
What is the InChIKey of N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide?
The InChIKey is WMOGMEYRQCYIHM-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-4-23-11-15-28(16-12-23)39(37,38)34-31-29-18-27(14-13-24(29)17-30(31)36)35(19-25-9-5-7-21(2)32-25)20-26-10-6-8-22(3)33-26/h5-16,18,30-31,34,36H,4,17,19-20H2,1-3H3/t30-,31-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide?
N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide has a molecular weight of 542.71 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[bis[(6-methyl-2-pyridinyl)methyl]amino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 59984973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).