N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide

C30H32Cl2FN3O3S — CID 91248037

IUPACN-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OC(C)(C)CNS(C)(=O)=O)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C30H32Cl2FN3O3S/c1-18-5-8-21(33)15-22(18)28-30(17-35-26-14-20(32)6-9-25(26)30)24(11-12-34-28)23-13-19(31)7-10-27(23)39-29(2,3)16-36-40(4,37)38/h5-10,13-15,17,24,28,34,36H,11-12,16H2,1-4H3/t24-,28-,30+/m0/s1
InChIKeyCHGODATXQBPMFB-QGUTYXHZSA-N
MW604.58 g/mol
LogP6.62
Rot. Bonds7

About N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide

N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide (PubChem CID 91248037) has the molecular formula C30H32Cl2FN3O3S and a molecular weight of 604.58 g/mol. Its IUPAC name is N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide
PubChem CID91248037
Molecular FormulaC30H32Cl2FN3O3S
Molecular Weight604.58 g/mol
Exact Mass603.15
IUPAC NameN-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OC(C)(C)CNS(C)(=O)=O)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C30H32Cl2FN3O3S/c1-18-5-8-21(33)15-22(18)28-30(17-35-26-14-20(32)6-9-25(26)30)24(11-12-34-28)23-13-19(31)7-10-27(23)39-29(2,3)16-36-40(4,37)38/h5-10,13-15,17,24,28,34,36H,11-12,16H2,1-4H3/t24-,28-,30+/m0/s1
InChIKeyCHGODATXQBPMFB-QGUTYXHZSA-N
XLogP6.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide (CID 91248037) is N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide is Cc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OC(C)(C)CNS(C)(=O)=O)[C@@]12C=Nc1cc(Cl)ccc12.
What is the InChIKey of N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide?
The InChIKey is CHGODATXQBPMFB-QGUTYXHZSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3S/c1-18-5-8-21(33)15-22(18)28-30(17-35-26-14-20(32)6-9-25(26)30)24(11-12-34-28)23-13-19(31)7-10-27(23)39-29(2,3)16-36-40(4,37)38/h5-10,13-15,17,24,28,34,36H,11-12,16H2,1-4H3/t24-,28-,30+/m0/s1.
What are the key properties of N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide?
N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide has a molecular weight of 604.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 91248037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).