N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide

C27H35N3O5S — CID 135123457

IUPACN-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccccc1S(=O)(=O)Nc1cc(OC2CCN(C)CC2)c2c(c1)C1(CCCC1)C(=O)N2
InChIInChI=1S/C27H35N3O5S/c1-18(2)34-22-8-4-5-9-24(22)36(32,33)29-19-16-21-25(28-26(31)27(21)12-6-7-13-27)23(17-19)35-20-10-14-30(3)15-11-20/h4-5,8-9,16-18,20,29H,6-7,10-15H2,1-3H3,(H,28,31)
InChIKeyZBDXRTMULQTCCX-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.51
Rot. Bonds7

About N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide

N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide (PubChem CID 135123457) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide
PubChem CID135123457
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC NameN-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccccc1S(=O)(=O)Nc1cc(OC2CCN(C)CC2)c2c(c1)C1(CCCC1)C(=O)N2
InChIInChI=1S/C27H35N3O5S/c1-18(2)34-22-8-4-5-9-24(22)36(32,33)29-19-16-21-25(28-26(31)27(21)12-6-7-13-27)23(17-19)35-20-10-14-30(3)15-11-20/h4-5,8-9,16-18,20,29H,6-7,10-15H2,1-3H3,(H,28,31)
InChIKeyZBDXRTMULQTCCX-UHFFFAOYSA-N
XLogP4.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide (CID 135123457) is N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccccc1S(=O)(=O)Nc1cc(OC2CCN(C)CC2)c2c(c1)C1(CCCC1)C(=O)N2.
What is the InChIKey of N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide?
The InChIKey is ZBDXRTMULQTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-18(2)34-22-8-4-5-9-24(22)36(32,33)29-19-16-21-25(28-26(31)27(21)12-6-7-13-27)23(17-19)35-20-10-14-30(3)15-11-20/h4-5,8-9,16-18,20,29H,6-7,10-15H2,1-3H3,(H,28,31).
What are the key properties of N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide?
N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide has a molecular weight of 513.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-methylpiperidin-4-yl)oxy-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]-2-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 135123457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).