N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide

C24H32N2O6S — CID 70681176

IUPACN-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C24H32N2O6S/c1-17(2)14-26(33(28,29)21-7-9-23(30-4)24(13-21)31-5)15-19(27)16-32-20-6-8-22-18(12-20)10-11-25(22)3/h6-13,17,19,27H,14-16H2,1-5H3/t19-/m1/s1
InChIKeyODFSFODNQQFXCO-LJQANCHMSA-N
MW476.60 g/mol
LogP3.28
Rot. Bonds11

About N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 70681176) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID70681176
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC NameN-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C24H32N2O6S/c1-17(2)14-26(33(28,29)21-7-9-23(30-4)24(13-21)31-5)15-19(27)16-32-20-6-8-22-18(12-20)10-11-25(22)3/h6-13,17,19,27H,14-16H2,1-5H3/t19-/m1/s1
InChIKeyODFSFODNQQFXCO-LJQANCHMSA-N
XLogP3.28
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide (CID 70681176) is N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3C)c2)cc1OC.
What is the InChIKey of N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ODFSFODNQQFXCO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-17(2)14-26(33(28,29)21-7-9-23(30-4)24(13-21)31-5)15-19(27)16-32-20-6-8-22-18(12-20)10-11-25(22)3/h6-13,17,19,27H,14-16H2,1-5H3/t19-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 476.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 70681176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).